| General Information | |
|---|---|
| ZINC ID | ZINC000013676251 |
| Molecular Weight (Da) | 422 |
| SMILES | S=C(Nc1ccc(Cl)cc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 |
| Molecular Formula | C20Cl3N2S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.795 |
| HBA | 0 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 7.701 |
| Activity (Ki) in nM | 1905.46 |
| Polar Surface Area (PSA) | 56.15 |
| 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 | 1.13025724 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 4.14 |
| Xlogp3 | 6.6 |
| Wlogp | 6.21 |
| Mlogp | 5.69 |
| Silicos-it log p | 6.84 |
| Consensus log p | 5.89 |
| Esol log s | -6.73 |
| Esol solubility (mg/ml) | 0.0000787 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -7.58 |
| Ali solubility (mg/ml) | 0.0000111 |
| Ali solubility (mol/l) | 2.64E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.48 |
| Silicos-it solubility (mg/ml) | 0.00000013 |
| Silicos-it solubility (mol/l) | 3.27E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.19 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.48 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.44 |
| Logd | 4.302 |
| Logp | 6.45 |
| F (20%) | 0.004 |
| F (30%) | 0.021 |
| Mdck | - |
| Ppb | 100.40% |
| Vdss | 1.588 |
| Fu | 0.83% |
| Cyp1a2-inh | 0.743 |
| Cyp1a2-sub | 0.786 |
| Cyp2c19-inh | 0.894 |
| Cyp2c19-sub | 0.075 |
| Cl | 3.799 |
| T12 | 0.031 |
| H-ht | 0.194 |
| Dili | 0.964 |
| Roa | 0.458 |
| Fdamdd | 0.858 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.118 |
| Respiratory | 0.013 |
| Bcf | 3.398 |
| Igc50 | 5.234 |
| Lc50 | 6.272 |
| Lc50dm | 6.528 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.396 |
| Nr-aromatase | 0.863 |
| Nr-er | 0.428 |
| Nr-er-lbd | 0.212 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.676 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.904 |
| Sr-mmp | 0.971 |
| Sr-p53 | 0.853 |
| Vol | 388.578 |
| Dense | 1.081 |
| Flex | 0.316 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 2 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 4 |
| Qed | 0.457 |
| Synth | 1.898 |
| Fsp3 | 0.05 |
| Mce-18 | 17 |
| Natural product-likeness | -1.295 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |