| General Information | |
|---|---|
| ZINC ID | ZINC000095604121 |
| Molecular Weight (Da) | 383 |
| SMILES | CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 |
| Molecular Formula | C25O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.978 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 28 |
| LogP | 4.944 |
| Activity (Ki) in nM | 39.811 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 0.6 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.76 |
| Ilogp | 3.71 |
| Xlogp3 | 5.87 |
| Wlogp | 5.28 |
| Mlogp | 4.46 |
| Silicos-it log p | 4.6 |
| Consensus log p | 4.78 |
| Esol log s | -6 |
| Esol solubility (mg/ml) | 0.00038 |
| Esol solubility (mol/l) | 0.00000099 |
| Esol class | Poorly sol |
| Ali log s | -6.69 |
| Ali solubility (mg/ml) | 0.0000788 |
| Ali solubility (mol/l) | 0.0000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5 |
| Silicos-it solubility (mg/ml) | 0.00382 |
| Silicos-it solubility (mol/l) | 0.00000998 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.47 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 6.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.486 |
| Logd | 4.926 |
| Logp | 6.627 |
| F (20%) | 0.011 |
| F (30%) | 0.039 |
| Mdck | 2.17E-05 |
| Ppb | 0.9575 |
| Vdss | 1.962 |
| Fu | 0.0167 |
| Cyp1a2-inh | 0.069 |
| Cyp1a2-sub | 0.782 |
| Cyp2c19-inh | 0.667 |
| Cyp2c19-sub | 0.651 |
| Cl | 4.626 |
| T12 | 0.062 |
| H-ht | 0.776 |
| Dili | 0.024 |
| Roa | 0.127 |
| Fdamdd | 0.916 |
| Skinsen | 0.039 |
| Ec | 0.003 |
| Ei | 0.057 |
| Respiratory | 0.857 |
| Bcf | 3.418 |
| Igc50 | 5.063 |
| Lc50 | 6.518 |
| Lc50dm | 6.46 |
| Nr-ar | 0.044 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.668 |
| Nr-aromatase | 0.896 |
| Nr-er | 0.281 |
| Nr-er-lbd | 0.115 |
| Nr-ppar-gamma | 0.24 |
| Sr-are | 0.703 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.903 |
| Sr-mmp | 0.962 |
| Sr-p53 | 0.872 |
| Vol | 408.079 |
| Dense | 0.937 |
| Flex | 0.036 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 0.695 |
| Synth | 5.001 |
| Fsp3 | 0.76 |
| Mce-18 | 128.273 |
| Natural product-likeness | 1.571 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |