4-Androstene-3,17-diol
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Basic Info
| FADB-China ID | C0567 |
| Substance Name | Anabolic steroids |
| Substance Chinese Name | 合成类固醇 |
| Molecular Name | 4-Androstene-3,17-diol |
| Molecular Chinese Name | 4-Androstene-3,17-diol |
| 2D Structure | |
| CAS Number | 1852-61-5 |
| PubChem CID | 12476620 |
| Formula | C19H30O2 |
| IUPAC Name | (8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol |
| InChI Key | BTTWKVFKBPAFDK-WJWLXVOASA-N |
| InChI | InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13?,14-,15-,16-,17?,18-,19-/m0/s1 |
| Canonical SMILES | CC12CCC3C(C1CCC2O)CCC4=CC(CCC34C)O |
| Isomeric SMILES | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2O)CCC4=CC(CC[C@]34C)O |
| CFM-ID 3.0 | URL Link |
| Related links | Processing |
| Addition Purposes | Enhance health care function |
| Molecular Synonyms |
4-Androstene-3,17-diol
Androst-4-ene-3,17-diol
1852-61-5
1156-92-9
Androst-4-ene-3.beta.,17.beta.-diol
3.beta.,17.beta.-Dihydroxy-4-androstene
.DELTA.4-Androstene-3.beta.,17.beta.-diol
4-Androstene-3a,17?-diol
4-Androstene-3, 17-diol
Androst-4-ene-3,17-diol, (3.beta.,17.beta.)-
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| Data Uploader | Shuyu Ouyang |
| Update Date | Jul 25, 2019 20:46 |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 290.4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 470 |
| Monoisotopic Mass | 290.22458021 |
| Exact Mass | 290.22458021 |
| XLogP | 3.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Defined Atom Stereocenter Count | 5 |
| Undefined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9451 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8918 |
| P-glycoprotein Substrate | Substrate | 0.6937 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6917 |
| Non-inhibitor | 0.9113 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7501 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5425 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8402 |
| CYP450 2D6 Substrate | Non-substrate | 0.8948 |
| CYP450 3A4 Substrate | Substrate | 0.7593 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7389 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9327 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9268 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7832 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8505 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7223 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8493 |
| Non-inhibitor | 0.6626 | |
| AMES Toxicity | Non AMES toxic | 0.9194 |
| Carcinogens | Non-carcinogens | 0.9370 |
| Fish Toxicity | High FHMT | 0.9612 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8856 |
| Honey Bee Toxicity | High HBT | 0.8283 |
| Biodegradation | Not ready biodegradable | 0.9606 |
| Acute Oral Toxicity | III | 0.5729 |
| Carcinogenicity (Three-class) | Non-required | 0.4138 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.3281 | LogS |
| Caco-2 Permeability | 1.6276 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.2291 | LD50, mol/kg |
| Fish Toxicity | 0.7255 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7382 | pIGC50, ug/L |
Related Foods
| FADB-China ID | F0142 |
| Food Image |  |
| Food Name | Plant food supplements |
| Food Chinese Name | 植物食品补充剂 |
| Food Type | Processed food |
| References | Adulteration of Dietary Supplements by the Illegal Addition of Synthetic Drugs: A Review |