| General Information | |
|---|---|
| ZINC ID | ZINC000095562861 |
| Molecular Weight (Da) | 379 |
| SMILES | COCCNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC2 |
| Molecular Formula | C18Cl1N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.702 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 25 |
| LogP | 3.26 |
| Activity (Ki) in nM | 138.038 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.92263805 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.33 |
| Ilogp | 3.29 |
| Xlogp3 | 3.77 |
| Wlogp | 3.33 |
| Mlogp | 2.44 |
| Silicos-it log p | 4.96 |
| Consensus log p | 3.56 |
| Esol log s | -4.36 |
| Esol solubility (mg/ml) | 1.65E-02 |
| Esol solubility (mol/l) | 4.35E-05 |
| Esol class | Moderately |
| Ali log s | -5.47 |
| Ali solubility (mg/ml) | 1.28E-03 |
| Ali solubility (mol/l) | 3.37E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.51 |
| Silicos-it solubility (mg/ml) | 1.18E-04 |
| Silicos-it solubility (mol/l) | 3.11E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.93 |
| 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 | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.938 |
| Logd | 3.305 |
| Logp | 3.44 |
| F (20%) | 0.004 |
| F (30%) | 0.02 |
| Mdck | 2.96E-05 |
| Ppb | 0.9785 |
| Vdss | 1.042 |
| Fu | 0.0207 |
| Cyp1a2-inh | 0.956 |
| Cyp1a2-sub | 0.595 |
| Cyp2c19-inh | 0.931 |
| Cyp2c19-sub | 0.435 |
| Cl | 2.919 |
| T12 | 0.048 |
| H-ht | 0.568 |
| Dili | 0.901 |
| Roa | 0.742 |
| Fdamdd | 0.202 |
| Skinsen | 0.209 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.136 |
| Bcf | 0.878 |
| Igc50 | 3.598 |
| Lc50 | 4.383 |
| Lc50dm | 4.901 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.268 |
| Nr-ahr | 0.956 |
| Nr-aromatase | 0.843 |
| Nr-er | 0.446 |
| Nr-er-lbd | 0.649 |
| Nr-ppar-gamma | 0.964 |
| Sr-are | 0.776 |
| Sr-atad5 | 0.678 |
| Sr-hse | 0.07 |
| Sr-mmp | 0.777 |
| Sr-p53 | 0.665 |
| Vol | 357.844 |
| Dense | 1.057 |
| Flex | 17 |
| Nstereo | 0.471 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.756 |
| Fsp3 | 2.09 |
| Mce-18 | 0.333 |
| Natural product-likeness | 38.25 |
| Alarm nmr | -2.355 |
| Bms | 2 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Rejected |
| Goldentriangle | Accepted |