| General Information | |
|---|---|
| ZINC ID | ZINC000040878184 |
| Molecular Weight (Da) | 343 |
| SMILES | Cc1cc(NC(=O)C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)no1 |
| Molecular Formula | C14Cl1N2O4S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 80.775 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 22 |
| LogP | 2.549 |
| Activity (Ki) in nM | 3890.451 |
| Polar Surface Area (PSA) | 97.65 |
| 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 | 0.9208073 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.29 |
| Ilogp | 1.86 |
| Xlogp3 | 3.01 |
| Wlogp | 3.72 |
| Mlogp | 1.54 |
| Silicos-it log p | 2.21 |
| Consensus log p | 2.47 |
| Esol log s | -3.9 |
| Esol solubility (mg/ml) | 4.30E-02 |
| Esol solubility (mol/l) | 1.25E-04 |
| Esol class | Soluble |
| Ali log s | -4.73 |
| Ali solubility (mg/ml) | 6.45E-03 |
| Ali solubility (mol/l) | 1.88E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.47 |
| Silicos-it solubility (mg/ml) | 1.15E-03 |
| Silicos-it solubility (mol/l) | 3.37E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.25 |
| 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 | 0 |
| Synthetic accessibility | 2.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.023 |
| Logd | 2.2 |
| Logp | 2.376 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.87E-05 |
| Ppb | 0.9011 |
| Vdss | 0.348 |
| Fu | 0.165 |
| Cyp1a2-inh | 0.411 |
| Cyp1a2-sub | 0.925 |
| Cyp2c19-inh | 0.933 |
| Cyp2c19-sub | 0.813 |
| Cl | 1.197 |
| T12 | 0.125 |
| H-ht | 0.934 |
| Dili | 0.985 |
| Roa | 0.244 |
| Fdamdd | 0.25 |
| Skinsen | 0.047 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.1 |
| Bcf | 0.971 |
| Igc50 | 3.34 |
| Lc50 | 3.761 |
| Lc50dm | 4.908 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.034 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.133 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.127 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.006 |
| Sr-mmp | 0.05 |
| Sr-p53 | 0.003 |
| Vol | 308.643 |
| Dense | 1.108 |
| Flex | 15 |
| Nstereo | 0.267 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 1 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.925 |
| Fsp3 | 3.239 |
| Mce-18 | 0.286 |
| Natural product-likeness | 17 |
| Alarm nmr | -0.917 |
| Bms | 4 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |