(1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL (Predicted)
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Basic Info
| FADB-China ID | P2412 |
| Molecular Name | (1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL |
| Basis for prediction | Lovastatin |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.6480 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.8794 |
| Similarity (based on MCS) | 0.7586 |
| 2D Structure | |
| SMILES | CC1C=CC2=CCCC(O)C2C1CCC1CC(O)CC(=O)O1 |
| 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+ | 0.7158 |
| Human Intestinal Absorption | HIA+ | 0.9372 |
| Caco-2 Permeability | Caco2+ | 0.5949 |
| P-glycoprotein Substrate | Substrate | 0.7746 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8898 |
| Non-inhibitor | 0.8161 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7553 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7378 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8087 |
| CYP450 2D6 Substrate | Non-substrate | 0.8869 |
| CYP450 3A4 Substrate | Substrate | 0.6044 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7444 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9514 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9062 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8578 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6102 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8920 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7194 |
| Non-inhibitor | 0.7995 | |
| AMES Toxicity | Non AMES toxic | 0.8148 |
| Carcinogens | Non-carcinogens | 0.9772 |
| Fish Toxicity | High FHMT | 0.9658 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9800 |
| Honey Bee Toxicity | High HBT | 0.7874 |
| Biodegradation | Not ready biodegradable | 0.8487 |
| Acute Oral Toxicity | III | 0.4400 |
| Carcinogenicity (Three-class) | Non-required | 0.6170 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.0438 | LogS |
| Caco-2 Permeability | 0.7102 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6070 | LD50, mol/kg |
| Fish Toxicity | 0.8135 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5565 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | DrugBank |
| PubChem Link | URL Link |