| General Information | |
|---|---|
| ZINC ID | ZINC000049872475 |
| Molecular Weight (Da) | 536 |
| SMILES | CC(=O)SCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl3N4O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.795 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 7.393 |
| Activity (Ki) in nM | 1479.108 |
| Polar Surface Area (PSA) | 99.11 |
| 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 | 0.806 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.25 |
| Ilogp | 4.28 |
| Xlogp3 | 6.9 |
| Wlogp | 7.47 |
| Mlogp | 4.9 |
| Silicos-it log p | 7 |
| Consensus log p | 6.11 |
| Esol log s | -7.53 |
| Esol solubility (mg/ml) | 0.000016 |
| Esol solubility (mol/l) | 2.98E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.79 |
| Ali solubility (mg/ml) | 0.00000086 |
| Ali solubility (mol/l) | 1.61E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.12 |
| Silicos-it solubility (mg/ml) | 4.07E-08 |
| Silicos-it solubility (mol/l) | 7.60E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.67 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.99 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.82 |
| Logd | 5.15 |
| Logp | 5.944 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.02E-05 |
| Ppb | 0.9973 |
| Vdss | 3.591 |
| Fu | 0.0203 |
| Cyp1a2-inh | 0.32 |
| Cyp1a2-sub | 0.724 |
| Cyp2c19-inh | 0.884 |
| Cyp2c19-sub | 0.074 |
| Cl | 4.933 |
| T12 | 0.034 |
| H-ht | 0.223 |
| Dili | 0.984 |
| Roa | 0.096 |
| Fdamdd | 0.183 |
| Skinsen | 0.159 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.643 |
| Bcf | 2.693 |
| Igc50 | 5.306 |
| Lc50 | 6.925 |
| Lc50dm | 5.482 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.371 |
| Nr-ahr | 0.546 |
| Nr-aromatase | 0.988 |
| Nr-er | 0.895 |
| Nr-er-lbd | 0.452 |
| Nr-ppar-gamma | 0.937 |
| Sr-are | 0.957 |
| Sr-atad5 | 0.047 |
| Sr-hse | 0.254 |
| Sr-mmp | 0.965 |
| Sr-p53 | 0.971 |
| Vol | 486.143 |
| Dense | 1.099 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.261 |
| Synth | 2.889 |
| Fsp3 | 0.25 |
| Mce-18 | 27 |
| Natural product-likeness | -1.152 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |