| General Information | |
|---|---|
| ZINC ID | ZINC000045368915 |
| Molecular Weight (Da) | 476 |
| SMILES | CC(C)CNS(=O)(=O)[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1 |
| Molecular Formula | C21Cl3N2O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.504 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 6.262 |
| Activity (Ki) in nM | 1584.893 |
| Polar Surface Area (PSA) | 57.79 |
| 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 | 0.94 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.43 |
| Ilogp | 3.73 |
| Xlogp3 | 6.45 |
| Wlogp | 6.31 |
| Mlogp | 4.33 |
| Silicos-it log p | 4.67 |
| Consensus log p | 5.1 |
| Esol log s | -6.76 |
| Esol solubility (mg/ml) | 0.0000819 |
| Esol solubility (mol/l) | 0.00000017 |
| Esol class | Poorly sol |
| Ali log s | -7.46 |
| Ali solubility (mg/ml) | 0.0000166 |
| Ali solubility (mol/l) | 3.48E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.08 |
| Silicos-it solubility (mg/ml) | 0.00000398 |
| Silicos-it solubility (mol/l) | 8.36E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.62 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.023 |
| Logd | 4.712 |
| Logp | 6.367 |
| F (20%) | 0.001 |
| F (30%) | 0.075 |
| Mdck | 7.80E-06 |
| Ppb | 0.998 |
| Vdss | 1.035 |
| Fu | 0.0129 |
| Cyp1a2-inh | 0.435 |
| Cyp1a2-sub | 0.875 |
| Cyp2c19-inh | 0.945 |
| Cyp2c19-sub | 0.809 |
| Cl | 6.054 |
| T12 | 0.029 |
| H-ht | 0.984 |
| Dili | 0.991 |
| Roa | 0.279 |
| Fdamdd | 0.986 |
| Skinsen | 0.048 |
| Ec | 0.003 |
| Ei | 0.018 |
| Respiratory | 0.041 |
| Bcf | 2.922 |
| Igc50 | 5.068 |
| Lc50 | 5.839 |
| Lc50dm | 5.425 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.53 |
| Nr-aromatase | 0.9 |
| Nr-er | 0.347 |
| Nr-er-lbd | 0.017 |
| Nr-ppar-gamma | 0.05 |
| Sr-are | 0.719 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.215 |
| Sr-mmp | 0.875 |
| Sr-p53 | 0.734 |
| Vol | 434 |
| Dense | 1.092 |
| Flex | 0.3 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.563 |
| Synth | 3.255 |
| Fsp3 | 0.429 |
| Mce-18 | 70 |
| Natural product-likeness | -1.006 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |