Alphaxalone

HCID 104845

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 23930-19-0
표준 SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIKey: DUHUCHOQIDJXAT-OLVMNOGESA-N
분자식: C21H32O3
평균 분자량: 332.5 g/mol
단동위원소 질량: 332.23514488

개요

Alphaxolone is a corticosteroid hormone.

이름 및 식별자

우선 이름: Alphaxalone
IUPAC: (3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
영어명: Alfaxalone
분자식: C21H32O3
분자량: 332.48

이름 및 동의어

AlfaxaloneAlphaxalone23930-19-0AlphaxoloneAlfaxalonaAlfaxalonumPhaxan3alpha-Hydroxy-5alpha-pregnane-11,20-dioneGR 2/234DTXSID9022576(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-oneAlfadione

이름 더 보기

gr2/234ALFAXALONE USP/EP/BP5A-pregnan-3A-ol-11,20-dione5α-Pregnan-3α-ol-11,20-dione3-hydroxypregnane-11,20-dione5α-PREGNAN-3α-OL-11, 20-DIONE

BD07M97B2AGR-2/234alfaxoloneDTXCID702576delta(16)-alfaxaloneAlfaxanAlfaxan Multidose(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta(a)phenanthren-11-one

데이터베이스 식별자

CAS: 23930-19-0
PubChem CID: 104845
DTXSID: DTXSID9022576
ChEMBL: CHEMBL190279
ChEBI: CHEBI:34531
UNII: BD07M97B2A
EC Number: 636-625-6
Nikkaji: J3.157G

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 54.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 24
형식 전하: 0
복잡도: 569

실험 및 물리화학적 성질

Drugs · 3건

DEA Schedule IV Controlled Substance -> Depressants

Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds

Pharmaceuticals -> Listed in ZINC15

Animal Drugs · 2건

FDA approved animal drugs -> Active ingredient

Pharmaceuticals -> UK Veterinary Medicines Directorate List

Collision Cross Section186.71 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 172 · 172-174°
끓는 점: 409.59 °C · 409.59°C (rough estimate)
밀도: 1.0834 · 1.0834 (rough estimate)
굴절률: 1.5192 · 1.5192 (estimate)
저장 조건: Store at RT
용해도: 5 mg/mL, · 클로로포름: 5mg/mL, 투명, 무색
물리적 상태: 가루
산도 계수 (pKa): 15.05 · 15.05±0.70(Predicted)
색상: 하얀색
InChI: InChI=1/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14+,15-,16+,17-,19+,20-,21+/s3
InChIKey: DUHUCHOQIDJXAT-YYJIQYHHNA-N
SMILES: [C@]12([H])C(=O)C[C@]3(C)[C@H](CC[C@@]3([H])[C@]1([H])CC[C@@]1([H])C[C@H](O)CC[C@]21C)C(=O)C |&1:0,5,7,10,12,16,19,23,r|

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

DEA schedule IV controlled substance

Alfaxalone: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk: 3
rtecs: TU4157800
ridadr: UN 2811 6.1/PG 3
독성: LD50 i.v. in mice: 43 mg/kg (Al-Khawashki)
risk_code: 22
hazard_code: Xn
safety_code: 22-36

화학 및 산업

약리 정보

ATC Code · 2건

N - Nervous system

QN - Nervous system

MeSH Pharmacological Classification · 2건

Agents capable of inducing a total or partial loss of sensation, especially tactile sensation and pain. They may act to induce general ANESTHESIA, in which an unconscious state is achieved, or may act locally to induce numbness or lack of sensation at a targeted site.

Endogenous compounds or drugs that affect neuronal excitability through modulation of specific ionotropic receptors (e.g., GABA-A RECEPTORS). Endogenous neurosteroids are steroid hormones de novo synthesized by neurons and glial cells from steroid metabolite precursors (e.g., PREGNENOLONE).