| General Information | |
|---|---|
| ZINC ID | ZINC000095558654 |
| Molecular Weight (Da) | 365 |
| SMILES | COC1CN(C(=O)c2c(NC(=O)CC(C)(C)C)sc3c2CCCC3)C1 |
| Molecular Formula | C19N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.175 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 3.021 |
| Activity (Ki) in nM | 46.774 |
| Polar Surface Area (PSA) | 86.88 |
| 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 | 0.5047779 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 5 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.36 |
| Xlogp3 | 3.71 |
| Wlogp | 2.9 |
| Mlogp | 2.15 |
| Silicos-it log p | 4.4 |
| Consensus log p | 3.3 |
| Esol log s | -4.12 |
| Esol solubility (mg/ml) | 0.0274 |
| Esol solubility (mol/l) | 0.0000753 |
| Esol class | Moderately |
| Ali log s | -5.23 |
| Ali solubility (mg/ml) | 0.00217 |
| Ali solubility (mol/l) | 0.00000595 |
| Ali class | Moderately |
| Silicos-it logsw | -4.35 |
| Silicos-it solubility (mg/ml) | 0.0161 |
| Silicos-it solubility (mol/l) | 0.0000443 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.89 |
| 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 | 2 |
| Synthetic accessibility | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.394 |
| Logd | 3.152 |
| Logp | 3.446 |
| F (20%) | 0.142 |
| F (30%) | 0.007 |
| Mdck | 1.87E-05 |
| Ppb | 0.975 |
| Vdss | 1.023 |
| Fu | 0.0556 |
| Cyp1a2-inh | 0.144 |
| Cyp1a2-sub | 0.363 |
| Cyp2c19-inh | 0.939 |
| Cyp2c19-sub | 0.838 |
| Cl | 3.306 |
| T12 | 0.134 |
| H-ht | 0.6 |
| Dili | 0.41 |
| Roa | 0.857 |
| Fdamdd | 0.433 |
| Skinsen | 0.177 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.117 |
| Bcf | 0.951 |
| Igc50 | 2.76 |
| Lc50 | 2.564 |
| Lc50dm | 3.782 |
| Nr-ar | 0.281 |
| Nr-ar-lbd | 0.143 |
| Nr-ahr | 0.9 |
| Nr-aromatase | 0.462 |
| Nr-er | 0.154 |
| Nr-er-lbd | 0.609 |
| Nr-ppar-gamma | 0.949 |
| Sr-are | 0.214 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.033 |
| Sr-mmp | 0.777 |
| Sr-p53 | 0.066 |
| Vol | 367.838 |
| Dense | 0.99 |
| Flex | 0.438 |
| 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 | 0.89 |
| Synth | 2.54 |
| Fsp3 | 0.684 |
| Mce-18 | 48.75 |
| Natural product-likeness | -1.826 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |