| General Information | |
|---|---|
| ZINC ID | ZINC000040981027 |
| Molecular Weight (Da) | 290 |
| SMILES | Clc1ccc(-c2cnnn2-c2ccc(Cl)cc2)cc1 |
| Molecular Formula | C14Cl2N3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 77.722 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 19 |
| LogP | 4.683 |
| Activity (Ki) in nM | 6918.31 |
| 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 | 0.86654079 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0 |
| Ilogp | 3.01 |
| Xlogp3 | 4.26 |
| Wlogp | 4.24 |
| Mlogp | 3.88 |
| Silicos-it log p | 3.73 |
| Consensus log p | 3.82 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 0.00407 |
| Esol solubility (mol/l) | 0.000014 |
| Esol class | Moderately |
| Ali log s | -4.62 |
| Ali solubility (mg/ml) | 0.00701 |
| Ali solubility (mol/l) | 0.0000242 |
| Ali class | Moderately |
| Silicos-it logsw | -6.3 |
| Silicos-it solubility (mg/ml) | 0.000146 |
| Silicos-it solubility (mol/l) | 0.0000005 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.05 |
| Lipinski number of violations | 0 |
| 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 | 2.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.914 |
| Logd | 4.158 |
| Logp | 4.792 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 97.69% |
| Vdss | 1.459 |
| Fu | 2.39% |
| Cyp1a2-inh | 0.964 |
| Cyp1a2-sub | 0.227 |
| Cyp2c19-inh | 0.895 |
| Cyp2c19-sub | 0.091 |
| Cl | 6.225 |
| T12 | 0.068 |
| H-ht | 0.052 |
| Dili | 0.971 |
| Roa | 0.258 |
| Fdamdd | 0.229 |
| Skinsen | 0.074 |
| Ec | 0.004 |
| Ei | 0.702 |
| Respiratory | 0.039 |
| Bcf | 3.348 |
| Igc50 | 4.845 |
| Lc50 | 6.034 |
| Lc50dm | 5.676 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.185 |
| Nr-aromatase | 0.865 |
| Nr-er | 0.854 |
| Nr-er-lbd | 0.509 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.88 |
| Sr-atad5 | 0.291 |
| Sr-hse | 0.004 |
| Sr-mmp | 0.757 |
| Sr-p53 | 0.517 |
| Vol | 267.352 |
| Dense | 1.081 |
| 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 | 0.706 |
| Synth | 1.962 |
| Fsp3 | 0 |
| Mce-18 | 15 |
| Natural product-likeness | -1.569 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |