識別子と物理属性
| CAS No. | 152-43-2 |
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| 分子式 | C25H32O2 |
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| 平均分子量 | 364.5 g/mol |
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| 単同位体質量 | 364.24023026 g/mol |
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| SMILES | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C |
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| InChIKey | PWZUUYSISTUNDW-VAFBSOEGSA-N |
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| PubChem CID | 9046 |
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| ChEMBL | CHEMBL1201165 |
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| ChEBI | CHEBI:8716 |
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| EC No. | 205-803-1 |
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| DTXSID | DTXSID6046553 |
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化学・物理的性質
| XLogP | 5.3 |
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| 極性表面積 | 29.5 |
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| 水素結合供与体数 | 1 |
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| 水素結合受容体数 | 2 |
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| 回転可能結合数 | 3 |
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| 重原子数 | 27 |
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| 形式電荷 | 0 |
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| 複雑度 | 613 |
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| 医薬品 | Pharmaceuticals -> Listed in ZINC15 |
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| 脂質 | Lipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C18 steroids (estrogens) and derivatives [ST0201] |
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| 溶解度 | 1.57e-03 g/L |
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| Human Drugs | FDA approved drugs -> Active ingredient |
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| Endocrine Disruptors | Potential endocrine disrupting compound |
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| 融点 | 107.5 °C |
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| Physical Description | Solid |
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安全性と法規制
| GHS 分類 | DangerH302 (60.9%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P260, P261, P263, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 64 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (60.9%) |
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| 健康影響 | Side effects include liver and kidney dysfunction, high blood pressure, heart disease, degeneration of the testicles, premature baldness, and acne. |
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| 暴露経路 | Absorbed following oral administration. |
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| 毒性の概要 | Estrogens diffuse into their target cells and interact with a protein receptor (the estrogen receptor). Estrogen interacts with a target cell receptor. When the estrogen receptor has bound its ligand it can enter the nucleus of the target cell, and regulate gene transcription which leads to formation of messenger RNA. The mRNA interacts with ribosomes to produce specific proteins that express the effect of estradiol upon the target cell. Estrogens increase the hepatic synthesis of sex hormone binding globulin (SHBG), thyroid-binding globulin (TBG), and other serum proteins and suppress follicle-stimulating hormone (FSH) from the anterior pituitary. Target cells include the female reproductive tract, the mammary gland, the hypothalamus, and the pituitary. Estrogens increase the hepatic synthesis of sex hormone binding globulin (SHBG), thyroid-binding globulin (TBG), and other serum proteins and suppress follicle-stimulating hormone (FSH) from the anterior pituitary. The combination of an estrogen with a progestin suppresses the hypothalamic-pituitary system, decreasing the secretion of gonadotropin-releasing hormone (GnRH). |
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| Signs and Symptoms | Symptoms of overdose include nausea and vomiting, and withdrawal bleeding may occur in females. |
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| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
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