| General Information | |
|---|---|
| ZINC ID | ZINC000029124295 |
| Molecular Weight (Da) | 288 |
| SMILES | CCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1 |
| Molecular Formula | C20O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.988 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 21 |
| LogP | 6.009 |
| Activity (Ki) in nM | 1023.29 |
| Polar Surface Area (PSA) | 20.23 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | + |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | - |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | + |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.01202738 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 3.99 |
| Xlogp3 | 6.33 |
| Wlogp | 5.56 |
| Mlogp | 4.65 |
| Silicos-it log p | 5.5 |
| Consensus log p | 5.21 |
| Esol log s | -5.43 |
| Esol solubility (mg/ml) | 0.00107 |
| Esol solubility (mol/l) | 0.0000037 |
| Esol class | Moderately |
| Ali log s | -6.54 |
| Ali solubility (mg/ml) | 0.0000823 |
| Ali solubility (mol/l) | 0.00000028 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.85 |
| Silicos-it solubility (mg/ml) | 0.000407 |
| Silicos-it solubility (mol/l) | 0.00000141 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.57 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.926 |
| Logd | 4.957 |
| Logp | 6.764 |
| F (20%) | 0.475 |
| F (30%) | 0.942 |
| Mdck | - |
| Ppb | 98.14% |
| Vdss | 1.482 |
| Fu | 1.70% |
| Cyp1a2-inh | 0.348 |
| Cyp1a2-sub | 0.837 |
| Cyp2c19-inh | 0.661 |
| Cyp2c19-sub | 0.556 |
| Cl | 4.221 |
| T12 | 0.045 |
| H-ht | 0.11 |
| Dili | 0.034 |
| Roa | 0.06 |
| Fdamdd | 0.946 |
| Skinsen | 0.946 |
| Ec | 0.806 |
| Ei | 0.985 |
| Respiratory | 0.197 |
| Bcf | 2.936 |
| Igc50 | 5.268 |
| Lc50 | 6.534 |
| Lc50dm | 5.708 |
| Nr-ar | 0.378 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.134 |
| Nr-er | 0.271 |
| Nr-er-lbd | 0.029 |
| Nr-ppar-gamma | 0.207 |
| Sr-are | 0.208 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.074 |
| Sr-mmp | 0.568 |
| Sr-p53 | 0.029 |
| Vol | 338.244 |
| Dense | 0.852 |
| Flex | 0.5 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.679 |
| Synth | 2.925 |
| Fsp3 | 0.7 |
| Mce-18 | 43.588 |
| Natural product-likeness | 0.621 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |