| General Information | |
|---|---|
| ZINC ID | ZINC000013559229 |
| Molecular Weight (Da) | 453 |
| SMILES | Cc1ccc(S(=O)(=O)/N=C(N)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1 |
| Molecular Formula | C23Cl1N4O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 122.986 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 4.987 |
| Activity (Ki) in nM | 3.9811 |
| Polar Surface Area (PSA) | 96.5 |
| 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 | 1.019 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.13 |
| Ilogp | 3.47 |
| Xlogp3 | 4.7 |
| Wlogp | 4.47 |
| Mlogp | 4.63 |
| Silicos-it log p | 4 |
| Consensus log p | 4.25 |
| Esol log s | -5.71 |
| Esol solubility (mg/ml) | 0.000885 |
| Esol solubility (mol/l) | 0.00000195 |
| Esol class | Moderately |
| Ali log s | -6.45 |
| Ali solubility (mg/ml) | 0.000159 |
| Ali solubility (mol/l) | 0.00000035 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.93 |
| Silicos-it solubility (mg/ml) | 0.00000526 |
| Silicos-it solubility (mol/l) | 1.16E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.73 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.217 |
| Logd | 2.974 |
| Logp | 3.78 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.36% |
| Vdss | 0.649 |
| Fu | 2.32% |
| Cyp1a2-inh | 0.265 |
| Cyp1a2-sub | 0.923 |
| Cyp2c19-inh | 0.81 |
| Cyp2c19-sub | 0.84 |
| Cl | 0.54 |
| T12 | 0.084 |
| H-ht | 0.845 |
| Dili | 0.989 |
| Roa | 0.383 |
| Fdamdd | 0.725 |
| Skinsen | 0.036 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.518 |
| Bcf | 0.913 |
| Igc50 | 4.866 |
| Lc50 | 6.158 |
| Lc50dm | 5.053 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.347 |
| Nr-aromatase | 0.479 |
| Nr-er | 0.836 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.506 |
| Sr-are | 0.384 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.924 |
| Sr-p53 | 0.135 |
| Vol | 438.425 |
| Dense | 1.031 |
| Flex | 0.192 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.475 |
| Synth | 2.973 |
| Fsp3 | 0.13 |
| Mce-18 | 75.692 |
| Natural product-likeness | -1.022 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |