| General Information | |
|---|---|
| ZINC ID | ZINC000028704976 |
| Molecular Weight (Da) | 494 |
| SMILES | C[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1 |
| Molecular Formula | C23Cl3N2O2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 126.218 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 31 |
| LogP | 6.703 |
| Activity (Ki) in nM | 11.4815 |
| Polar Surface Area (PSA) | 78.34 |
| 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 | 0.933 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.34 |
| Xlogp3 | 6.63 |
| Wlogp | 7.29 |
| Mlogp | 4.84 |
| Silicos-it log p | 6.14 |
| Consensus log p | 5.65 |
| Esol log s | -7.05 |
| Esol solubility (mg/ml) | 0.0000444 |
| Esol solubility (mol/l) | 8.99E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.08 |
| Ali solubility (mg/ml) | 0.00000414 |
| Ali solubility (mol/l) | 8.39E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.06 |
| Silicos-it solubility (mg/ml) | 0.00000004 |
| Silicos-it solubility (mol/l) | 8.71E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.61 |
| 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 | 3.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.193 |
| Logd | 3.569 |
| Logp | 6.406 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 101.16% |
| Vdss | 0.58 |
| Fu | 0.86% |
| Cyp1a2-inh | 0.853 |
| Cyp1a2-sub | 0.804 |
| Cyp2c19-inh | 0.948 |
| Cyp2c19-sub | 0.08 |
| Cl | 5.4 |
| T12 | 0.009 |
| H-ht | 0.687 |
| Dili | 0.983 |
| Roa | 0.139 |
| Fdamdd | 0.965 |
| Skinsen | 0.027 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.026 |
| Bcf | 2.286 |
| Igc50 | 5.115 |
| Lc50 | 5.499 |
| Lc50dm | 5.362 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.005 |
| Nr-aromatase | 0.452 |
| Nr-er | 0.535 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.537 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.01 |
| Sr-mmp | 0.887 |
| Sr-p53 | 0.058 |
| Vol | 455.41 |
| Dense | 1.08 |
| Flex | 0.333 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.425 |
| Synth | 3.141 |
| Fsp3 | 0.174 |
| Mce-18 | 42 |
| Natural product-likeness | -1.218 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |