| General Information | |
|---|---|
| ZINC ID | ZINC000028704973 |
| Molecular Weight (Da) | 494 |
| SMILES | C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)[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 | 281.838 |
| 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 | 0.906 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.25 |
| Xlogp3 | 6.63 |
| Wlogp | 7.29 |
| Mlogp | 4.84 |
| Silicos-it log p | 6.14 |
| Consensus log p | 5.63 |
| 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 | 3.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.946 |
| Logd | 3.688 |
| Logp | 6.096 |
| F (20%) | 0.003 |
| F (30%) | 0.01 |
| Mdck | 1.68E-05 |
| Ppb | 1.0071 |
| Vdss | 0.645 |
| Fu | 0.0068 |
| Cyp1a2-inh | 0.869 |
| Cyp1a2-sub | 0.68 |
| Cyp2c19-inh | 0.93 |
| Cyp2c19-sub | 0.085 |
| Cl | 5.297 |
| T12 | 0.022 |
| H-ht | 0.672 |
| Dili | 0.983 |
| Roa | 0.364 |
| Fdamdd | 0.968 |
| Skinsen | 0.029 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.106 |
| Bcf | 2.443 |
| Igc50 | 5.155 |
| Lc50 | 6.23 |
| Lc50dm | 6.103 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.036 |
| Nr-ahr | 0.006 |
| Nr-aromatase | 0.92 |
| Nr-er | 0.556 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.749 |
| Sr-are | 0.637 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.869 |
| Sr-p53 | 0.194 |
| 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 | 1 |
| Toxicophores | 1 |
| Qed | 0.425 |
| Synth | 3.132 |
| Fsp3 | 0.174 |
| Mce-18 | 42 |
| Natural product-likeness | -1.163 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |