| General Information | |
|---|---|
| ZINC ID | ZINC000035787233 |
| Molecular Weight (Da) | 299 |
| SMILES | COCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21 |
| Molecular Formula | C19N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.815 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 3.385 |
| Activity (Ki) in nM | 3.09 |
| Polar Surface Area (PSA) | 31.23 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.89234054 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.4 |
| Xlogp3 | 3.86 |
| Wlogp | 4.15 |
| Mlogp | 2.63 |
| Silicos-it log p | 4.23 |
| Consensus log p | 3.66 |
| Esol log s | -4.1 |
| Esol solubility (mg/ml) | 0.0237 |
| Esol solubility (mol/l) | 0.0000793 |
| Esol class | Moderately |
| Ali log s | -4.21 |
| Ali solubility (mg/ml) | 0.0184 |
| Ali solubility (mol/l) | 0.0000613 |
| Ali class | Moderately |
| Silicos-it logsw | -5.46 |
| Silicos-it solubility (mg/ml) | 0.00104 |
| Silicos-it solubility (mol/l) | 0.00000348 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.39 |
| Lipinski number of violations | 0 |
| 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 | 2.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.609 |
| Logd | 3.679 |
| Logp | 4.297 |
| F (20%) | 0.395 |
| F (30%) | 0.352 |
| Mdck | 1.95E-05 |
| Ppb | 0.8846 |
| Vdss | 1.334 |
| Fu | 0.1075 |
| Cyp1a2-inh | 0.226 |
| Cyp1a2-sub | 0.529 |
| Cyp2c19-inh | 0.75 |
| Cyp2c19-sub | 0.807 |
| Cl | 3.871 |
| T12 | 0.057 |
| H-ht | 0.108 |
| Dili | 0.798 |
| Roa | 0.277 |
| Fdamdd | 0.417 |
| Skinsen | 0.114 |
| Ec | 0.004 |
| Ei | 0.299 |
| Respiratory | 0.899 |
| Bcf | 1.884 |
| Igc50 | 4.453 |
| Lc50 | 5.725 |
| Lc50dm | 6.229 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.062 |
| Nr-aromatase | 0.87 |
| Nr-er | 0.272 |
| Nr-er-lbd | 0.642 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.19 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.051 |
| Sr-mmp | 0.315 |
| Sr-p53 | 0.014 |
| Vol | 326.906 |
| Dense | 0.915 |
| Flex | 0.357 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.777 |
| Synth | 2.433 |
| Fsp3 | 0.526 |
| Mce-18 | 46.345 |
| Natural product-likeness | -0.768 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |