| General Information | |
|---|---|
| ZINC ID | ZINC000095563795 |
| Molecular Weight (Da) | 367 |
| SMILES | COCCNC(=O)c1c(NC(=O)CC(C)(C)C)sc2c1C(C)(C)CC2 |
| Molecular Formula | C19N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 25 |
| LogP | 2.97 |
| Activity (Ki) in nM | 5.888 |
| Polar Surface Area (PSA) | 95.67 |
| 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 | 0.711205 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.52 |
| Xlogp3 | 4.02 |
| Wlogp | 3.53 |
| Mlogp | 2.15 |
| Silicos-it log p | 5.06 |
| Consensus log p | 3.66 |
| Esol log s | -4.2 |
| Esol solubility (mg/ml) | 0.0232 |
| Esol solubility (mol/l) | 0.0000632 |
| Esol class | Moderately |
| Ali log s | -5.73 |
| Ali solubility (mg/ml) | 0.00068 |
| Ali solubility (mol/l) | 0.00000185 |
| Ali class | Moderately |
| Silicos-it logsw | -5.76 |
| Silicos-it solubility (mg/ml) | 0.000634 |
| Silicos-it solubility (mol/l) | 0.00000173 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.68 |
| 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 | 3 |
| Synthetic accessibility | 3.75 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.457 |
| Logd | 3.74 |
| Logp | 3.891 |
| F (20%) | 0.067 |
| F (30%) | 0.004 |
| Mdck | 1.67E-05 |
| Ppb | 0.9742 |
| Vdss | 1.036 |
| Fu | 0.0643 |
| Cyp1a2-inh | 0.509 |
| Cyp1a2-sub | 0.405 |
| Cyp2c19-inh | 0.927 |
| Cyp2c19-sub | 0.801 |
| Cl | 4.995 |
| T12 | 0.123 |
| H-ht | 0.08 |
| Dili | 0.382 |
| Roa | 0.212 |
| Fdamdd | 0.036 |
| Skinsen | 0.402 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.734 |
| Bcf | 0.877 |
| Igc50 | 2.44 |
| Lc50 | 3.328 |
| Lc50dm | 4.87 |
| Nr-ar | 0.045 |
| Nr-ar-lbd | 0.046 |
| Nr-ahr | 0.813 |
| Nr-aromatase | 0.702 |
| Nr-er | 0.148 |
| Nr-er-lbd | 0.537 |
| Nr-ppar-gamma | 0.947 |
| Sr-are | 0.598 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.092 |
| Sr-mmp | 0.811 |
| Sr-p53 | 0.044 |
| Vol | 376.395 |
| Dense | 0.973 |
| Flex | 0.818 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.754 |
| Synth | 2.825 |
| Fsp3 | 0.684 |
| Mce-18 | 39.375 |
| Natural product-likeness | -1.125 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |