| General Information | |
|---|---|
| ZINC ID | ZINC000095585989 |
| Molecular Weight (Da) | 309 |
| SMILES | CC1(C)CN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21 |
| Molecular Formula | C21N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 91.886 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 23 |
| LogP | 4.507 |
| Activity (Ki) in nM | 15.849 |
| Polar Surface Area (PSA) | 20.31 |
| 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 | 0.83241152 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.39 |
| Xlogp3 | 4.77 |
| Wlogp | 4.15 |
| Mlogp | 4.53 |
| Silicos-it log p | 4.24 |
| Consensus log p | 4.22 |
| Esol log s | -4.82 |
| Esol solubility (mg/ml) | 4.63E-03 |
| Esol solubility (mol/l) | 1.50E-05 |
| Esol class | Moderately |
| Ali log s | -4.93 |
| Ali solubility (mg/ml) | 3.66E-03 |
| Ali solubility (mol/l) | 1.18E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.05 |
| Silicos-it solubility (mg/ml) | 2.78E-03 |
| Silicos-it solubility (mol/l) | 8.97E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.8 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.213 |
| Logd | 4.404 |
| Logp | 5.404 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | 1.89E-05 |
| Ppb | 0.8546 |
| Vdss | 1.469 |
| Fu | 0.036 |
| Cyp1a2-inh | 0.093 |
| Cyp1a2-sub | 0.735 |
| Cyp2c19-inh | 0.631 |
| Cyp2c19-sub | 0.915 |
| Cl | 1.881 |
| T12 | 0.021 |
| H-ht | 0.331 |
| Dili | 0.036 |
| Roa | 0.186 |
| Fdamdd | 0.071 |
| Skinsen | 0.053 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.736 |
| Bcf | 3.401 |
| Igc50 | 4.374 |
| Lc50 | 5.071 |
| Lc50dm | 5.747 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.082 |
| Nr-aromatase | 0.778 |
| Nr-er | 0.294 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.047 |
| Sr-are | 0.78 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.174 |
| Sr-mmp | 0.917 |
| Sr-p53 | 0.297 |
| Vol | 338.231 |
| Dense | 0.914 |
| Flex | 23 |
| Nstereo | 0.087 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.746 |
| Fsp3 | 3.758 |
| Mce-18 | 0.667 |
| Natural product-likeness | 75.2 |
| Alarm nmr | -0.298 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |