(3r,5r)-7-((1r,2r,6s,8r,8as)-2,6-Dimethyl-8-{[(2r)-2-Methylbutanoyl]Oxy}-1,2,6,7,8,8a-Hexahydronaphthalen-1-Yl)-3,5-Dihydroxyheptanoic Acid (Predicted)
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Basic Info
| FADB-China ID | P2411 |
| Molecular Name | (3r,5r)-7-((1r,2r,6s,8r,8as)-2,6-Dimethyl-8-{[(2r)-2-Methylbutanoyl]Oxy}-1,2,6,7,8,8a-Hexahydronaphthalen-1-Yl)-3,5-Dihydroxyheptanoic Acid |
| Basis for prediction | Lovastatin |
| Similarity (based on Tanimoto coefficient and ECFP6 fingerprint) | 0.6900 |
| Similarity (based on Tanimoto coefficient and Daylight fingerprint) | 0.9395 |
| Similarity (based on MCS) | 0.5946 |
| 2D Structure | |
| SMILES | CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21 |
| 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+ | 0.6390 |
| Human Intestinal Absorption | HIA+ | 0.9714 |
| Caco-2 Permeability | Caco2- | 0.6631 |
| P-glycoprotein Substrate | Substrate | 0.7964 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8324 |
| Inhibitor | 0.6601 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8617 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7797 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8503 |
| CYP450 2D6 Substrate | Non-substrate | 0.9115 |
| CYP450 3A4 Substrate | Substrate | 0.7206 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8952 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8909 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8903 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8513 |
| CYP450 3A4 Inhibitor | Inhibitor | 0.6571 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7992 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8359 |
| Non-inhibitor | 0.6699 | |
| AMES Toxicity | Non AMES toxic | 0.8927 |
| Carcinogens | Non-carcinogens | 0.9523 |
| Fish Toxicity | High FHMT | 0.9971 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9996 |
| Honey Bee Toxicity | High HBT | 0.8480 |
| Biodegradation | Not ready biodegradable | 0.8854 |
| Acute Oral Toxicity | III | 0.3559 |
| Carcinogenicity (Three-class) | Non-required | 0.7165 |
ADMET -- Regression
| Model | Value | Unit |
|---|---|---|
| Aqueous solubility | -4.6424 | LogS |
| Caco-2 Permeability | 0.5510 | LogPapp, cm/s |
| Rat Acute Toxicity | 2.6058 | LD50, mol/kg |
| Fish Toxicity | 0.4623 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4112 | pIGC50, ug/L |
References
| Title | Data Sources |
|---|---|
| Source | DrugBank |
| PubChem Link | URL Link |