| General Information | |
|---|---|
| ZINC ID | ZINC000095602990 |
| Molecular Weight (Da) | 381 |
| SMILES | CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2CC(=O)CC[C@H]21 |
| Molecular Formula | C25O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.951 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 28 |
| LogP | 4.618 |
| Activity (Ki) in nM | 251.189 |
| Polar Surface Area (PSA) | 46.53 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.63670516 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.72 |
| Ilogp | 3.52 |
| Xlogp3 | 5.45 |
| Wlogp | 5.48 |
| Mlogp | 4.37 |
| Silicos-it log p | 5.19 |
| Consensus log p | 4.8 |
| Esol log s | -5.73 |
| Esol solubility (mg/ml) | 0.000716 |
| Esol solubility (mol/l) | 0.00000188 |
| Esol class | Moderately |
| Ali log s | -6.18 |
| Ali solubility (mg/ml) | 0.000249 |
| Ali solubility (mol/l) | 0.00000065 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.7 |
| Silicos-it solubility (mg/ml) | 0.000766 |
| Silicos-it solubility (mol/l) | 0.00000201 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.75 |
| 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 | 5.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.5 |
| Logd | 4.966 |
| Logp | 6.172 |
| F (20%) | 0.496 |
| F (30%) | 0.947 |
| Mdck | 2.13E-05 |
| Ppb | 0.9092 |
| Vdss | 1.757 |
| Fu | 0.0131 |
| Cyp1a2-inh | 0.068 |
| Cyp1a2-sub | 0.843 |
| Cyp2c19-inh | 0.684 |
| Cyp2c19-sub | 0.481 |
| Cl | 3.512 |
| T12 | 0.091 |
| H-ht | 0.791 |
| Dili | 0.076 |
| Roa | 0.229 |
| Fdamdd | 0.653 |
| Skinsen | 0.017 |
| Ec | 0.003 |
| Ei | 0.029 |
| Respiratory | 0.941 |
| Bcf | 3.215 |
| Igc50 | 4.927 |
| Lc50 | 6.044 |
| Lc50dm | 6.378 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.695 |
| Nr-aromatase | 0.853 |
| Nr-er | 0.527 |
| Nr-er-lbd | 0.151 |
| Nr-ppar-gamma | 0.93 |
| Sr-are | 0.776 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.871 |
| Sr-mmp | 0.974 |
| Sr-p53 | 0.941 |
| Vol | 405.442 |
| Dense | 0.938 |
| Flex | 0.034 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.701 |
| Synth | 4.83 |
| Fsp3 | 0.72 |
| Mce-18 | 127.302 |
| Natural product-likeness | 1.586 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |