| General Information | |
|---|---|
| ZINC ID | ZINC000013676074 |
| Molecular Weight (Da) | 497 |
| SMILES | Cc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCc2cc(Cl)ccc2-3)cc1 |
| Molecular Formula | C26Cl3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.88 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 33 |
| LogP | 8.282 |
| Activity (Ki) in nM | 64.565 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.205 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.15 |
| Ilogp | 4.14 |
| Xlogp3 | 7.81 |
| Wlogp | 7.36 |
| Mlogp | 5.95 |
| Silicos-it log p | 6.96 |
| Consensus log p | 6.44 |
| Esol log s | -8.09 |
| Esol solubility (mg/ml) | 0.00000402 |
| Esol solubility (mol/l) | 8.09E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.64 |
| Ali solubility (mg/ml) | 0.00000114 |
| Ali solubility (mol/l) | 2.29E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.85 |
| Silicos-it solubility (mg/ml) | 6.99E-09 |
| Silicos-it solubility (mol/l) | 1.41E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.79 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -8.115 |
| Logd | 4.895 |
| Logp | 7.234 |
| F (20%) | 0.001 |
| F (30%) | 0.052 |
| Mdck | 6.44E-06 |
| Ppb | 0.9989 |
| Vdss | 2.322 |
| Fu | 0.0174 |
| Cyp1a2-inh | 0.289 |
| Cyp1a2-sub | 0.587 |
| Cyp2c19-inh | 0.891 |
| Cyp2c19-sub | 0.11 |
| Cl | 3.245 |
| T12 | 0.022 |
| H-ht | 0.48 |
| Dili | 0.961 |
| Roa | 0.652 |
| Fdamdd | 0.715 |
| Skinsen | 0.102 |
| Ec | 0.003 |
| Ei | 0.024 |
| Respiratory | 0.108 |
| Bcf | 3.189 |
| Igc50 | 5.472 |
| Lc50 | 6.632 |
| Lc50dm | 6.176 |
| Nr-ar | 0.038 |
| Nr-ar-lbd | 0.09 |
| Nr-ahr | 0.961 |
| Nr-aromatase | 0.916 |
| Nr-er | 0.817 |
| Nr-er-lbd | 0.473 |
| Nr-ppar-gamma | 0.941 |
| Sr-are | 0.958 |
| Sr-atad5 | 0.472 |
| Sr-hse | 0.75 |
| Sr-mmp | 0.976 |
| Sr-p53 | 0.97 |
| Vol | 471.246 |
| Dense | 1.051 |
| Flex | 0.138 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.318 |
| Synth | 2.334 |
| Fsp3 | 0.154 |
| Mce-18 | 61.6 |
| Natural product-likeness | -1.478 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |