| General Information | |
|---|---|
| ZINC ID | ZINC000013676076 |
| Molecular Weight (Da) | 513 |
| SMILES | COc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCc2cc(Cl)ccc2-3)cc1 |
| Molecular Formula | C26Cl3N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.302 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 34 |
| LogP | 7.78 |
| Activity (Ki) in nM | 43.652 |
| 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 | 1.112 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.15 |
| Ilogp | 4.19 |
| Xlogp3 | 7.41 |
| Wlogp | 7.06 |
| Mlogp | 5.39 |
| Silicos-it log p | 6.5 |
| Consensus log p | 6.11 |
| Esol log s | -7.86 |
| Esol solubility (mg/ml) | 0.00000711 |
| Esol solubility (mol/l) | 1.39E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.42 |
| Ali solubility (mg/ml) | 0.00000195 |
| Ali solubility (mol/l) | 3.80E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.57 |
| Silicos-it solubility (mg/ml) | 1.37E-08 |
| Silicos-it solubility (mol/l) | 2.67E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.17 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.6 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -8.144 |
| Logd | 4.756 |
| Logp | 6.904 |
| F (20%) | 0.001 |
| F (30%) | 0.011 |
| Mdck | 6.85E-06 |
| Ppb | 0.9955 |
| Vdss | 1.906 |
| Fu | 0.0146 |
| Cyp1a2-inh | 0.323 |
| Cyp1a2-sub | 0.793 |
| Cyp2c19-inh | 0.898 |
| Cyp2c19-sub | 0.113 |
| Cl | 3.897 |
| T12 | 0.025 |
| H-ht | 0.517 |
| Dili | 0.965 |
| Roa | 0.613 |
| Fdamdd | 0.655 |
| Skinsen | 0.135 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.137 |
| Bcf | 2.736 |
| Igc50 | 5.475 |
| Lc50 | 6.621 |
| Lc50dm | 6.319 |
| Nr-ar | 0.055 |
| Nr-ar-lbd | 0.088 |
| Nr-ahr | 0.954 |
| Nr-aromatase | 0.923 |
| Nr-er | 0.838 |
| Nr-er-lbd | 0.642 |
| Nr-ppar-gamma | 0.935 |
| Sr-are | 0.963 |
| Sr-atad5 | 0.705 |
| Sr-hse | 0.656 |
| Sr-mmp | 0.979 |
| Sr-p53 | 0.978 |
| Vol | 480.036 |
| Dense | 1.065 |
| Flex | 0.172 |
| 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 | 0.313 |
| Synth | 2.345 |
| Fsp3 | 0.154 |
| Mce-18 | 61.6 |
| Natural product-likeness | -1.361 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |