| General Information | |
|---|---|
| ZINC ID | ZINC000028903059 |
| Molecular Weight (Da) | 402 |
| SMILES | N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccccc2Cl)nc1-c1cccnc1 |
| Molecular Formula | C23Cl2N3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.756 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 6.149 |
| Activity (Ki) in nM | 3715.352 |
| Polar Surface Area (PSA) | 49.57 |
| 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 | 1.138 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0 |
| Ilogp | 3.33 |
| Xlogp3 | 5.71 |
| Wlogp | 6.66 |
| Mlogp | 3.68 |
| Silicos-it log p | 6.79 |
| Consensus log p | 5.23 |
| Esol log s | -6.37 |
| Esol solubility (mg/ml) | 0.000173 |
| Esol solubility (mol/l) | 0.00000042 |
| Esol class | Poorly sol |
| Ali log s | -6.52 |
| Ali solubility (mg/ml) | 0.000122 |
| Ali solubility (mol/l) | 0.0000003 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.44 |
| Silicos-it solubility (mg/ml) | 1.46E-08 |
| Silicos-it solubility (mol/l) | 3.62E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.7 |
| Lipinski number of violations | 0 |
| 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 | 3.24 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.857 |
| Logd | 4.151 |
| Logp | 5.535 |
| F (20%) | 0.589 |
| F (30%) | 0.03 |
| Mdck | 1.91E-05 |
| Ppb | 1.0041 |
| Vdss | 1.762 |
| Fu | 0.01 |
| Cyp1a2-inh | 0.983 |
| Cyp1a2-sub | 0.175 |
| Cyp2c19-inh | 0.882 |
| Cyp2c19-sub | 0.06 |
| Cl | 7.561 |
| T12 | 0.074 |
| H-ht | 0.808 |
| Dili | 0.938 |
| Roa | 0.279 |
| Fdamdd | 0.474 |
| Skinsen | 0.044 |
| Ec | 0.003 |
| Ei | 0.846 |
| Respiratory | 0.047 |
| Bcf | 3.993 |
| Igc50 | 5.196 |
| Lc50 | 7.179 |
| Lc50dm | 6.328 |
| Nr-ar | 0.267 |
| Nr-ar-lbd | 0.868 |
| Nr-ahr | 0.945 |
| Nr-aromatase | 0.95 |
| Nr-er | 0.475 |
| Nr-er-lbd | 0.831 |
| Nr-ppar-gamma | 0.547 |
| Sr-are | 0.941 |
| Sr-atad5 | 0.756 |
| Sr-hse | 0.897 |
| Sr-mmp | 0.936 |
| Sr-p53 | 0.973 |
| Vol | 398.64 |
| Dense | 1.006 |
| Flex | 0.12 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.385 |
| Synth | 2.259 |
| Fsp3 | 0 |
| Mce-18 | 21 |
| Natural product-likeness | -1.239 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |