識別子と物理属性
| CAS No. | 106-60-5 |
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| 分子式 | C5H9NO3 |
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| 平均分子量 | 131.13 g/mol |
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| 単同位体質量 | 131.05824315 g/mol |
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| SMILES | NCC(=O)CCC(=O)O |
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| InChIKey | ZGXJTSGNIOSYLO-UHFFFAOYSA-N |
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| PubChem CID | 137 |
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| ChEMBL | CHEMBL601 |
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| ChEBI | CHEBI:17549 |
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| EC No. | 203-414-1 |
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| DTXSID | DTXSID8048490 |
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化学・物理的性質
| XLogP | -3.8 |
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| 極性表面積 | 80.4 |
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| 水素結合供与体数 | 2 |
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| 水素結合受容体数 | 4 |
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| 回転可能結合数 | 4 |
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| 重原子数 | 9 |
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| 形式電荷 | 0 |
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| 複雑度 | 121 |
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| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
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| 脂質 | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Amino fatty acids [FA0110] |
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| 溶解度 | Very soluble1000 mg/mL at 25 °C18.6 [ug/mL] (The mean of the results at pH 7.4) |
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| Human Drugs | Breast FeedingLactationMilk, HumanDermatologic AgentsPhotosensitizing Agents |
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| 融点 | 156-158 °C156 - 158 °C |
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| Physical Description | Solid |
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| Collision Cross Section | 130.7 Ų [M+H]+ [CCS Type: DTMethod: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)] |
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安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| 暴露経路 | Oral bioavailability is 50-60%. |
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| 毒性の概要 | According to the presumed mechanism of action, photosensitization following application of aminolevulinic acid (ALA) topical solution occurs through the metabolic conversion of ALA to protoporphyrin IX (PpIX), which accumulates in the skin to which aminolevulinic acid has been applied. When exposed to light of appropriate wavelength and energy, the accumulated PpIX produces a photodynamic reaction, a cytotoxic process dependent upon the simultaneous presence of light and oxygen. The absorption of light results in an excited state of the porphyrin molecule, and subsequent spin transfer from PpIX to molecular oxygen generates singlet oxygen, which can further react to form superoxide and hydroxyl radicals. Photosensitization of actinic (solar) keratosis lesions using aminolevulinic acid, plus illumination with the BLU-UTM Blue Light Photodynamic Therapy Illuminator (BLU-U), is the basis for aminolevulinic acid photodynamic therapy (PDT). |
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| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
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| Drug Induced Liver Injury | Drug-Induced Liver Injury Severity and Toxicity (DILIst)Aminolevulinic acidDILI PositiveDOI:10.1016/j.drudis.2019.09.022 |
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| Effects During Pregnancy and Lactation | ◉ Summary of Use during Lactation |
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