| General Information | |
|---|---|
| ZINC ID | ZINC000013472864 |
| Molecular Weight (Da) | 451 |
| SMILES | CCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C |
| Molecular Formula | C22Cl3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.695 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 7.434 |
| Activity (Ki) in nM | 1122.018 |
| 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 | 1.091 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 4.84 |
| Xlogp3 | 7.2 |
| Wlogp | 6.73 |
| Mlogp | 5.1 |
| Silicos-it log p | 6.6 |
| Consensus log p | 6.09 |
| Esol log s | -7.08 |
| Esol solubility (mg/ml) | 0.0000378 |
| Esol solubility (mol/l) | 8.38E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.01 |
| Ali solubility (mg/ml) | 0.00000443 |
| Ali solubility (mol/l) | 9.82E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.56 |
| Silicos-it solubility (mg/ml) | 0.00000012 |
| Silicos-it solubility (mol/l) | 2.75E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.94 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.21 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.96 |
| Logd | 4.942 |
| Logp | 6.712 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | 5.48E-06 |
| Ppb | 0.9933 |
| Vdss | 1.439 |
| Fu | 0.0197 |
| Cyp1a2-inh | 0.381 |
| Cyp1a2-sub | 0.572 |
| Cyp2c19-inh | 0.914 |
| Cyp2c19-sub | 0.186 |
| Cl | 5.188 |
| T12 | 0.035 |
| H-ht | 0.228 |
| Dili | 0.951 |
| Roa | 0.219 |
| Fdamdd | 0.49 |
| Skinsen | 0.102 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.049 |
| Bcf | 3.339 |
| Igc50 | 5.29 |
| Lc50 | 6.428 |
| Lc50dm | 6.119 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.902 |
| Nr-aromatase | 0.877 |
| Nr-er | 0.798 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.223 |
| Sr-are | 0.909 |
| Sr-atad5 | 0.403 |
| Sr-hse | 0.394 |
| Sr-mmp | 0.918 |
| Sr-p53 | 0.945 |
| Vol | 427.084 |
| Dense | 1.052 |
| Flex | 0.444 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.406 |
| Synth | 2.201 |
| Fsp3 | 0.273 |
| Mce-18 | 19 |
| Natural product-likeness | -1.305 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |