| General Information | |
|---|---|
| ZINC ID | ZINC000013474255 |
| Molecular Weight (Da) | 437 |
| SMILES | CCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C |
| Molecular Formula | C21Cl3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.094 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 6.977 |
| Activity (Ki) in nM | 12.8825 |
| 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 | 1.112 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.53 |
| Xlogp3 | 6.66 |
| Wlogp | 6.34 |
| Mlogp | 4.89 |
| Silicos-it log p | 6.2 |
| Consensus log p | 5.72 |
| Esol log s | -6.73 |
| Esol solubility (mg/ml) | 0.0000811 |
| Esol solubility (mol/l) | 0.00000018 |
| Esol class | Poorly sol |
| Ali log s | -7.45 |
| Ali solubility (mg/ml) | 0.0000156 |
| Ali solubility (mol/l) | 3.57E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.17 |
| Silicos-it solubility (mg/ml) | 0.00000029 |
| Silicos-it solubility (mol/l) | 6.78E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.24 |
| 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 | 2 |
| Synthetic accessibility | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.765 |
| Logd | 4.829 |
| Logp | 6.289 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.24% |
| Vdss | 1.172 |
| Fu | 2.05% |
| Cyp1a2-inh | 0.433 |
| Cyp1a2-sub | 0.636 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.236 |
| Cl | 5.348 |
| T12 | 0.048 |
| H-ht | 0.247 |
| Dili | 0.952 |
| Roa | 0.212 |
| Fdamdd | 0.507 |
| Skinsen | 0.08 |
| Ec | 0.003 |
| Ei | 0.016 |
| Respiratory | 0.045 |
| Bcf | 3.234 |
| Igc50 | 5.195 |
| Lc50 | 6.353 |
| Lc50dm | 6.082 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.911 |
| Nr-aromatase | 0.883 |
| Nr-er | 0.797 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.214 |
| Sr-are | 0.906 |
| Sr-atad5 | 0.413 |
| Sr-hse | 0.334 |
| Sr-mmp | 0.909 |
| Sr-p53 | 0.946 |
| Vol | 409.788 |
| Dense | 1.062 |
| Flex | 0.389 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.458 |
| Synth | 2.185 |
| Fsp3 | 0.238 |
| Mce-18 | 19 |
| Natural product-likeness | -1.422 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |