Orlistat

HCID 3034010CAS 96829-58-2

Grundinformationen

Standard-SMILES
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey
AHLBNYSZXLDEJQ-FWEHEUNISA-N
Summenformel
C29H53NO5
Durchschnittliche Molmasse
495,7 g/mol
Monoisotopische Masse
495,3923738

Überblick

Orlistat is a carboxylic ester resulting from the formal condensation of the carboxy group of N-formyl-L-leucine with the hydroxy group of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]oxetan-2-one. A pancreatic lipase inhibitor, it is used as an anti-obesity drug. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, an EC 2.3.1.85 (fatty acid synthase) inhibitor, an anti-obesity agent and a bacterial metabolite. It is a member of formamides, a L-leucine derivative, a carboxylic ester and a beta-lactone.

Namen und Bezeichner

Bevorzugter Name
Orlistat
IUPAC
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate

Namen und Synonyme

orlistat96829-58-2TetrahydrolipstatinXenicalOrlipastatAlli(-)-TetrahydrolipstatinTHLPtetrahydrolipastatinRo 18-0647/002orlistatumBeacita
Weitere Namen anzeigen
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoateDTXSID8023395Ro-18-0647/002(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl (2S)-2-formamido-4-methylpentanoate95M8R751W8NSC-758881Ro-180647002Ro-180647-002

Datenbank-Bezeichner

CAS
96829-58-2
PubChem CID
3034010
DTXSID
DTXSID8023395
ChEMBL
CHEMBL175247
ChEBI
CHEBI:94686
UNII
95M8R751W8
EC Number
639-755-1
Nikkaji
J391.912I

Eigenschaften

Berechnete Struktureigenschaften

XLogP
10
Polarare Oberfläche (TPSA)
81,7 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
5
Frei drehbare Bindungen
23
Schwere Atome
35

Experimentelle und physikochemische Eigenschaften

Chemical ClassesPharmaceutical
Drugs · 2 Einträge

Pharmaceuticals -> Listed in ZINC15

Pharmaceuticals -> Used in Switzerland

LogP · 2 Einträge

log Kow = 8.53

8.6

Color/FormCrystals
Solubility · 2 Einträge

Practically insoluble in water, freely soluble in chloroform, and very soluble in methanol and ethanol.

9.19e-05 g/L

Human Drugs · 5 Einträge

Breast Feeding; Lactation; Enzyme Inhibitors; Anti-Obesity Agents

FDA approved drugs -> Active ingredient

EMA approved medicines: Human medicine

EMA approved medicines: Human medicine

FDA approved drugs -> Active ingredient

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

This chemical does not meet GHS hazard criteria for 11.8% (2 of 17) of reports.

H411 (23.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 17 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

FDA Requirements · 1 Eintrag

The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription and over-the-counter drug products, incl orlistat, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.

Hazard Classes and CategoriesAquatic Chronic 2 (23.5%)

Sicherheit und Schutzausrüstung

Storage ConditionsStore at 25 °C (77 °F); excursions permitted to 15 to 30 °C (59 °F to 86 °F). Keep bottle tightly closed.
Disposal Methods · 1 Eintrag

SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Toxikologische Informationen

Interactions · 5 Einträge

In a multiple-dose study in 30 normal-weight subjects, coadministration of orlistat and 40 grams of alcohol (eg, approximately 3 glasses of wine) did not result in alteration of alcohol pharmacokinetics, orlistat pharmacodynamics (fecal fat excretion), or systemic exposure to orlistat.

Preliminary data from a orlistat and cyclosporine drug interaction study indicate a reduction in cyclosporine plasma levels when orlistat was coadministered with cyclosporine.

A pharmacokinetic interaction study showed a 30% reduction in beta-carotene supplement absorption when concomitantly administered with orlistat. Orlistat inhibited absorption of a vitamin E acetate supplement by approximately 60%. The effect of orlistat on the absorption of supplemental vitamin D, vitamin A, and nutritionally-derived vitamin K is not known at this time.

In 12 normal-weight subjects receiving orlistat 80 mg three times a day for 5 days, orlistat did not alter the pharmacokinetics or pharmacodynamics (blood glucose-lowering) of glyburide.

For more Interactions (Complete) data for ORLISTAT (6 total), please visit the HSDB record page.

Hepatotoxicity · 1 Eintrag

Orlistat acts my binding pancreatic and gastric lipase in the intestinal tract. Systemic absorption is not needed for its effect. Indeed, little of orally administered orlistat is absorbed (1% to 3%) and plasma levels are usually undetectable or less than 4 ng/mL (too little to inhibit serum lipase activities). Thus, systemic side effects of orlistat were not expected. In large clinical trials, serum liver test abnormalities were no more common with orlistat than with placebo therapy. Nevertheless, there have been several case reports of clinically apparent acute liver injury attributed to orlistat and in 2010 the FDA announced safety concerns regarding hepatotoxicity. The onset of injury in published cases was between 2 to 12 weeks of starting orlistat. The usual pattern of serum enzyme elevations was hepatocellular and some cases were severe with signs of hepatic failure and progression to death or need for liver transplantation. Features of hypersensitivity were not prominent and autoimmune markers were absent. None of the published cases included results of rechallenge. Thus, despite the number of published case reports, the hepatotoxicity of orlistat remains controversial and far from proven.

Adverse EffectsAdverse Effects
Toxicity SummarySigns and Symptoms of Overdose
Human Toxicity Excerpts · 5 Einträge

/HUMAN EXPOSURE STUDIES/ Single doses of 800 mg orlistat and multiple doses of up to 400 mg three times a day for 15 days have been studied in normal weight and obese subjects without significant adverse findings. ... Based on human and animal studies, systemic effects attributable to the lipase-inhibiting properties of orlistat should be rapidly reversible.

/HUMAN EXPOSURE STUDIES/ The aim of the present study was to assess whether oral administration of orlistat inhibits cholecystokinin (CCK) release in response to a test meal and thus causes impaired gallbladder emptying. 22 healthy volunteers were given a test meal consisting of 200 mL dairy cream and two teaspoons of chocolate powder (552 kcal=2328 kJ; 56.0 g fat; 5.2 g proteins, 6.6 g carbohydrates), with and without oral application of 120 mg orlistat. Gallbladder volume was determined by ultrasound before and 5, 10, 20, 30 and 40 min after meal ingestion. In parallel, a venous blood sample was collected for the measurement of bioactive CCK. CCK activity was assessed using a bioassay with isolated rat pancreatic acini cells. Oral administration of orlistat significantly impairs gallbladder emptying. After ingestion of the test meal the gallbladder contracted by 78.5% in the control group, whereas the test group with orlistat only showed a contraction of 45.7% (p<0.01). Maximal contraction was reached after 35 to 40 min, the maximal gallbladder emptying was delayed up to 10 min by orlistat. Orlistat induced a significant reduction of bioactive CCK levels in response to a test meal (CCK(max) with orlistat=4.1 pmol/L; CCK(max) without orlistat=7.8 pmol/L). CCK levels were reduced by 47% and the onset of maximal CCK secretion was delayed up to 10 min. The inhibition of intestinal lipolytic activity by orlistat results in reduced gallbladder emptying through inhibition of meal-mediated CCK release.

/CASE REPORTS/ An 18-year-old Caucasian woman with type 1 diabetes for the past 3 years who had a progressive increase in weight, reaching 89 kg, and a height of 164 cm (BMI 33 kg/sq m). She was administered several weight-reducing regimens, but to no avail. One month before her hospitalization, she began taking, on her own, orlistat (120 mg three times per day) in addition to a low-calorie diet. This was accompanied by one to three watery bowel movements per day. She was progressively lethargic, and her insulin dose requirement increased from 86 to 98 U/day, in three preprandial injections of regular insulin with one evening dose of long-acting insulin. She had no other underlying illnesses and was not on any other medication. Her home blood glucose monitoring revealed progressive worsening of her diabetes control. On the day of presentation in the emergency room, she was complaining of severe lethargy, abdominal discomfort, nausea, and two episodes of vomiting. Laboratory data showed severe hyperglycemia (blood glucose 550 mg/dl), acidosis (pH 7.0), hyperosmolar state (Na 153 mEq/L, K 3.0 mEq/L, BUN 60 mg/dL, creatinine 1.8 mg/dL), severe ketosis (ketone bodies 40 mg/dL), and positive urinary ketones. She was afebrile (37.2 °C), weighed 85 kg, had an HbA1c 12%, and was dehydrated (10% of her body weight). Orlistat was stopped, and the patient was started on intravenous hydration and insulin. The patient showed significant improvement over a period of 5 days. On discharge, she was back on her baseline insulin dosage of 82 U/day, and she was hemodynamically stable. In this patient, orlistat, probably secondary to the watery stools, seemed to have progressively caused dehydration and a decrease in intravascular volume. Initially, this lead to insulin resistance and increased insulin requirements, followed by DKA.

/CASE REPORTS/ A 42-year-old white woman developed symptoms of constipation, polyuria, polydipsia, and increased lower-leg edema after 2 weeks of treatment with orlistat 120 mg 3 times daily. The drug was discontinued for 4 days and the symptoms resolved. On reinstitution of the orlistat treatment, the symptoms reappeared within 2 days. Thereafter, the medication was permanently discontinued. Common gastrointestinal adverse reactions associated with orlistat use include fecal urgency and abdominal pain and discomfort. Pedal edema has also been reported to occur, although less frequently. No reports were discovered documenting the occurrence of constipation, polydipsia, and polyuria associated with the use of orlistat. Despite careful consideration of other possible causes of these symptoms, the temporal association between initiation, discontinuation, and rechallenge of orlistat and the patient's symptoms suggest a medication-related adverse event. Based on the Naranjo probability scale, the likelihood that orlistat was the cause of this cluster of adverse effects is possible.

For more Human Toxicity Excerpts (Complete) data for ORLISTAT (11 total), please visit the HSDB record page.

Drug Induced Liver Injury · 6 Einträge

Drug Induced Liver Injury Rank (DILIrank 2.0)

Orlistat

vMost-DILI-concern

8

Warnings & precautions

DOI:10.1016/j.drudis.2016.02.015

Regulatorische Informationen

FDA Requirements · 1 Eintrag

The Approved Drug Products with Therapeutic Equivalence Evaluations List identifies currently marketed prescription and over-the-counter drug products, incl orlistat, approved on the basis of safety and effectiveness by FDA under sections 505 of the Federal Food, Drug, and Cosmetic Act.

Chemie und Industrie

Pharmakologische Informationen

ATC Code · 3 Einträge

A08AB01

A - Alimentary tract and metabolism

QA - Alimentary tract and metabolism

Protein BindingOrlistat is >99% bound to plasma proteins (mainly lipoproteins and albumin).
PharmacodynamicsOrlistat helps with weight reduction and maintenance by inhibiting the absorption of dietary fats via the inhibition of lipase enzymes.
Mechanism of Action · 5 Einträge

Orlistat is a potent and selective inhibitor of various lipase enzymes responsible for the metabolism of fat. It acts in the gastrointestinal (GI) tract via covalent binding to the serine residues located on the active site of both gastric and pancreatic lipase. When orlistat is taken with food containing fat, it partially inhibits the hydrolysis of triglycerides. This decreases absorption of monoaclglycerides and free fatty acids, contributing to weight maintenance and weight loss.

Orlistat is a reversible inhibitor of lipases. It exerts its therapeutic activity in the lumen of the stomach and small intestine by forming a covalent bond with the active serine residue site of gastric and pancreatic lipases. The inactivated enzymes are thus unavailable to hydrolyze dietary fat in the form of triglycerides into absorbable free fatty acids and monoglycerides. As undigested triglycerides are not absorbed, the resulting caloric deficit may have a positive effect on weight control. Systemic absorption of the drug is therefore not needed for activity. At the recommended therapeutic dose ... orlistat inhibits dietary fat absorption by approximately 30%.

Orlistat, a reversible inhibitor of gastric and pancreatic lipases, exhibits antiobesity and antilipemic activity. The drug also inhibits certain other (e.g., microbial, carboxylester [for hydrolysis of vitamin esters]) lipases. Orlistat is a synthetic derivative of naturally occurring lipstatin.

Unlike most other currently available antiobesity agents, orlistat does not exert anorexigenic (appetite suppressant) effects. Instead, orlistat exerts its antiobesity effect by decreasing the absorption of dietary fats (triacylglycerols) in the intestinal lumen via inhibition of triglyceride hydrolysis; at recommended dosages, approximately one-third of dietary fat will not be absorbed. By preventing triglyceride hydrolysis, the drug decreases intestinal concentrations of absorbable free fatty acids and monoglycerides.

Orlistat, an antiobesity drug, is cytostatic and cytotoxic to tumor cells. The antitumor activity of orlistat can be attributed to its ability to inhibit the thioesterase domain of fatty acid synthase (FAS). The objective of the present study was to test the effect of orlistat on endothelial cell proliferation and angiogenesis. Orlistat inhibits endothelial cell FAS, blocks the synthesis of fatty acids, and prevents endothelial cell proliferation. More significantly, orlistat inhibits human neovascularization in an ex vivo assay, which suggests that it may be useful as an antiangiogenic drug. The mechanism of these effects can be traced to the fact that orlistat prevents the display of the vascular endothelial growth factor (VEGF) receptor (VEGFR2/KDR/Flk1) on the endothelial cell surface. Thus, orlistat is an antiangiogenic agent with a novel mechanism of action.

Biological Half-Life · 3 Einträge

The half-life of orlistat of the small amount of absorbed orlistat ranges between 1-2 hours.

Based on limited data, the half-life of the absorbed orlistat is in the range of 1 to 2 hours.

Based on an oral 14C-orlistat mass balance study in obese patients, ... the primary metabolite M1 had a short half-life (approximately 3 hours) whereas the secondary metabolite M3 disappeared at a slower rate (half-life approximately 13.5 hours). In obese patients, steady-state plasma levels of M1, but not M3, increased in proportion to orlistat doses.

Metabolism/Metabolites · 2 Einträge

Orlistat is hydrolyzed in the intestinal wall. In a radiolabeled orlistat mass balance study in obese patients, two metabolites were identified. The first metabolite, M1, was the hydrolyzed β-lactone ring product of orlistat. The second metabolite, M3, was produced from M1’s cleavage of the N-formyl leucine side-chain. Both metabolites accounted for about 42% of total plasma radioactivity. Both M1 and M3 are considered pharmacologically inactive.

Based on animal data, it is likely that the metabolism of orlistat occurs mainly within the gastrointestinal wall. Based on an oral 14C-orlistat mass balance study in obese patients, two metabolites, M1 (4-member lactone ring hydrolyzed) and M3 (M1 with N-formyl leucine moiety cleaved), accounted for approximately 42% of total radioactivity in plasma. M1 and M3 have an open beta-lactone ring and extremely weak lipase inhibitory activity (1000- and 2500-fold less than orlistat, respectively). In view of this low inhibitory activity and the low plasma levels at the therapeutic dose (average of 26 ng/mL and 108 ng/mL for M1 and M3, respectively, 2 to 4 hours after a dose), these metabolites are considered pharmacologically inconsequential. The primary metabolite M1 had a short half-life (approximately 3 hours) whereas the secondary metabolite M3 disappeared at a slower rate (half-life approximately 13.5 hours). In obese patients, steady-state plasma levels of M1, but not M3, increased in proportion to orlistat doses.

Verwendung und Herstellung

Uses · 3 Einträge

Antiobesity agent

For obesity management including weight loss and weight maintenance when used in conjunction with a reduced-calorie diet. Also used to reduce the risk for weight regain after prior weight loss.

Use (kg; approx.) in Germany (2009): >2500

Methods of ManufacturingIsolation from fermentation broth of Streptomyces toxyricini: P Hadvary et al, EP 129748; eidem, US 4598089 (1985, 1986 both to Hoffmann-LaRoche)
Formulations/Preparations · 3 Einträge

/Oral formulations/: Capsules 120 mg Xenical with povidone, (Roche).

Trade name: Xenical

Trade names: Alli.

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