| General Information | |
|---|---|
| ZINC ID | ZINC000095558866 |
| Molecular Weight (Da) | 429 |
| SMILES | COCCNC(=O)c1c(NC(=O)c2ccccc2Cl)sc2c1CCC(F)(F)C2 |
| Molecular Formula | C19Cl1F2N2O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.332 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.357 |
| Activity (Ki) in nM | 45.709 |
| 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 | 0.8717401 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.37 |
| Ilogp | 3.31 |
| Xlogp3 | 4.44 |
| Wlogp | 4.8 |
| Mlogp | 2.89 |
| Silicos-it log p | 5.63 |
| Consensus log p | 4.22 |
| Esol log s | -5.06 |
| Esol solubility (mg/ml) | 0.00374 |
| Esol solubility (mol/l) | 0.00000873 |
| Esol class | Moderately |
| Ali log s | -6.17 |
| Ali solubility (mg/ml) | 0.000292 |
| Ali solubility (mol/l) | 0.00000068 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.29 |
| Silicos-it solubility (mg/ml) | 0.000022 |
| Silicos-it solubility (mol/l) | 5.13E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.76 |
| 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 | 3.45 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.042 |
| Logd | 3.384 |
| Logp | 3.638 |
| F (20%) | 0.009 |
| F (30%) | 0.004 |
| Mdck | 2.72E-05 |
| Ppb | 0.9796 |
| Vdss | 1.055 |
| Fu | 0.0142 |
| Cyp1a2-inh | 0.778 |
| Cyp1a2-sub | 0.64 |
| Cyp2c19-inh | 0.947 |
| Cyp2c19-sub | 0.46 |
| Cl | 4.494 |
| T12 | 0.025 |
| H-ht | 0.828 |
| Dili | 0.914 |
| Roa | 0.768 |
| Fdamdd | 0.49 |
| Skinsen | 0.355 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.407 |
| Bcf | 1.22 |
| Igc50 | 3.86 |
| Lc50 | 5.113 |
| Lc50dm | 5.691 |
| Nr-ar | 0.065 |
| Nr-ar-lbd | 0.544 |
| Nr-ahr | 0.948 |
| Nr-aromatase | 0.895 |
| Nr-er | 0.429 |
| Nr-er-lbd | 0.659 |
| Nr-ppar-gamma | 0.966 |
| Sr-are | 0.66 |
| Sr-atad5 | 0.527 |
| Sr-hse | 0.112 |
| Sr-mmp | 0.852 |
| Sr-p53 | 0.788 |
| Vol | 387.275 |
| Dense | 1.105 |
| Flex | 0.444 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 1 |
| Qed | 0.679 |
| Synth | 2.57 |
| Fsp3 | 0.368 |
| Mce-18 | 46.154 |
| Natural product-likeness | -1.763 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Accepted |