| General Information | |
|---|---|
| ZINC ID | ZINC000040980492 |
| Molecular Weight (Da) | 325 |
| SMILES | Clc1ccc(-c2cnnn2-c2ccc(Cl)cc2Cl)cc1 |
| Molecular Formula | C14Cl3N3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 82.527 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 20 |
| LogP | 5.347 |
| Activity (Ki) in nM | 1412.54 |
| Polar Surface Area (PSA) | 30.71 |
| 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 | 0.94947022 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0 |
| Ilogp | 3.03 |
| Xlogp3 | 4.89 |
| Wlogp | 4.89 |
| Mlogp | 4.39 |
| Silicos-it log p | 4.36 |
| Consensus log p | 4.31 |
| Esol log s | -5.43 |
| Esol solubility (mg/ml) | 0.00121 |
| Esol solubility (mol/l) | 0.00000371 |
| Esol class | Moderately |
| Ali log s | -5.27 |
| Ali solubility (mg/ml) | 0.00174 |
| Ali solubility (mol/l) | 0.00000536 |
| Ali class | Moderately |
| Silicos-it logsw | -6.9 |
| Silicos-it solubility (mg/ml) | 0.0000412 |
| Silicos-it solubility (mol/l) | 0.00000012 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.81 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.556 |
| Logd | 4.273 |
| Logp | 5.383 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.56% |
| Vdss | 1.758 |
| Fu | 1.87% |
| Cyp1a2-inh | 0.926 |
| Cyp1a2-sub | 0.546 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.17 |
| Cl | 7.043 |
| T12 | 0.065 |
| H-ht | 0.053 |
| Dili | 0.975 |
| Roa | 0.245 |
| Fdamdd | 0.375 |
| Skinsen | 0.064 |
| Ec | 0.004 |
| Ei | 0.625 |
| Respiratory | 0.022 |
| Bcf | 3.746 |
| Igc50 | 5.088 |
| Lc50 | 6.549 |
| Lc50dm | 5.777 |
| Nr-ar | 0.019 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.247 |
| Nr-aromatase | 0.892 |
| Nr-er | 0.804 |
| Nr-er-lbd | 0.584 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.882 |
| Sr-atad5 | 0.236 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.81 |
| Sr-p53 | 0.519 |
| Vol | 282.563 |
| Dense | 1.143 |
| Flex | 0.118 |
| 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 | 0.671 |
| Synth | 2.112 |
| Fsp3 | 0 |
| Mce-18 | 16 |
| Natural product-likeness | -1.675 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |