| General Information | |
|---|---|
| ZINC ID | ZINC000045336613 |
| Molecular Weight (Da) | 488 |
| SMILES | O=S(=O)(NCC[C@@H]1CC[C@H](c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1)C1CC1 |
| Molecular Formula | C22Cl3N2O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.61 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 30 |
| LogP | 6.077 |
| Activity (Ki) in nM | 3.3884 |
| 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 | 0.803 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.73 |
| Xlogp3 | 6.22 |
| Wlogp | 6.39 |
| Mlogp | 4.54 |
| Silicos-it log p | 4.89 |
| Consensus log p | 5.15 |
| Esol log s | -6.62 |
| Esol solubility (mg/ml) | 0.000118 |
| Esol solubility (mol/l) | 0.00000024 |
| Esol class | Poorly sol |
| Ali log s | -7.22 |
| Ali solubility (mg/ml) | 0.0000294 |
| Ali solubility (mol/l) | 6.04E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.25 |
| Silicos-it solubility (mg/ml) | 0.00000276 |
| Silicos-it solubility (mol/l) | 5.66E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.86 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.86 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.235 |
| Logd | 4.754 |
| Logp | 6.49 |
| F (20%) | 0.001 |
| F (30%) | 0.081 |
| Mdck | - |
| Ppb | 99.21% |
| Vdss | 1.14 |
| Fu | 1.44% |
| Cyp1a2-inh | 0.64 |
| Cyp1a2-sub | 0.715 |
| Cyp2c19-inh | 0.911 |
| Cyp2c19-sub | 0.388 |
| Cl | 4.823 |
| T12 | 0.018 |
| H-ht | 0.987 |
| Dili | 0.97 |
| Roa | 0.686 |
| Fdamdd | 0.962 |
| Skinsen | 0.041 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.24 |
| Bcf | 3.044 |
| Igc50 | 5.054 |
| Lc50 | 6.034 |
| Lc50dm | 5.448 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.559 |
| Nr-aromatase | 0.789 |
| Nr-er | 0.58 |
| Nr-er-lbd | 0.026 |
| Nr-ppar-gamma | 0.144 |
| Sr-are | 0.621 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.172 |
| Sr-mmp | 0.867 |
| Sr-p53 | 0.826 |
| Vol | 442.74 |
| Dense | 1.098 |
| Flex | 0.304 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.515 |
| Synth | 3.259 |
| Fsp3 | 0.455 |
| Mce-18 | 84 |
| Natural product-likeness | -1.117 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |