Androst-5-en-17-one, 3,7,15-trihydroxy-, (3ß,7a,15a)- (Predicted)
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Basic Info
| FADB-China ID | P2745 |
| Molecular Name | Androst-5-en-17-one, 3,7,15-trihydroxy-, (3ß,7a,15a)- |
| Basis for prediction | Dehydroepiandrosterone |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.5641 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.7823 |
| Similarity (based on MCS) | 0.9130 |
| 2D Structure | |
| SMILES | CC12CCC(O)CC1=CC(O)C1C2CCC2(C)C(=O)CC(O)C12 |
| CFM-ID 3.0 (Copy SMILES to the website's input box) | URL Link |
| Update Date | Jul 30, 2019 14:16 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9380 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8434 |
| P-glycoprotein Substrate | Substrate | 0.7649 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8478 |
| Non-inhibitor | 0.9485 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7795 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7756 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8507 |
| CYP450 2D6 Substrate | Non-substrate | 0.9080 |
| CYP450 3A4 Substrate | Substrate | 0.7610 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8331 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9274 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9503 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9263 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8697 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9060 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9402 |
| Non-inhibitor | 0.7796 | |
| AMES Toxicity | Non AMES toxic | 0.9111 |
| Carcinogens | Non-carcinogens | 0.9525 |
| Fish Toxicity | High FHMT | 0.9923 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9667 |
| Honey Bee Toxicity | High HBT | 0.8316 |
| Biodegradation | Not ready biodegradable | 0.9536 |
| Acute Oral Toxicity | I | 0.4147 |
| Carcinogenicity (Three-class) | Non-required | 0.4608 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -3.3610 | LogS |
| Caco-2 Permeability | 1.5023 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.8974 | LD50, mol/kg |
| Fish Toxicity | 0.6460 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7407 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | FRCD |
| PubChem Link | URL Link |