| General Information | |
|---|---|
| ZINC ID | ZINC000028902990 |
| Molecular Weight (Da) | 426 |
| SMILES | N#Cc1cc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)nc1-n1ccnc1 |
| Molecular Formula | C21Cl3N4 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.962 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 6.046 |
| Activity (Ki) in nM | 309.03 |
| Polar Surface Area (PSA) | 54.5 |
| 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 | 0.905 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0 |
| Ilogp | 3.33 |
| Xlogp3 | 5.83 |
| Wlogp | 6.43 |
| Mlogp | 4 |
| Silicos-it log p | 5.89 |
| Consensus log p | 5.1 |
| Esol log s | -6.56 |
| Esol solubility (mg/ml) | 0.000117 |
| Esol solubility (mol/l) | 0.00000027 |
| Esol class | Poorly sol |
| Ali log s | -6.75 |
| Ali solubility (mg/ml) | 0.0000765 |
| Ali solubility (mol/l) | 0.00000018 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.42 |
| Silicos-it solubility (mg/ml) | 0.00000016 |
| Silicos-it solubility (mol/l) | 3.79E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.76 |
| 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 | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.173 |
| Logd | 3.976 |
| Logp | 5.825 |
| F (20%) | 0.009 |
| F (30%) | 0.013 |
| Mdck | 2.59E-05 |
| Ppb | 1.0082 |
| Vdss | 0.848 |
| Fu | 0.0115 |
| Cyp1a2-inh | 0.991 |
| Cyp1a2-sub | 0.158 |
| Cyp2c19-inh | 0.941 |
| Cyp2c19-sub | 0.06 |
| Cl | 7.468 |
| T12 | 0.099 |
| H-ht | 0.704 |
| Dili | 0.979 |
| Roa | 0.149 |
| Fdamdd | 0.81 |
| Skinsen | 0.26 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.028 |
| Bcf | 3.996 |
| Igc50 | 5.066 |
| Lc50 | 6.916 |
| Lc50dm | 5.663 |
| Nr-ar | 0.055 |
| Nr-ar-lbd | 0.544 |
| Nr-ahr | 0.957 |
| Nr-aromatase | 0.985 |
| Nr-er | 0.519 |
| Nr-er-lbd | 0.801 |
| Nr-ppar-gamma | 0.951 |
| Sr-are | 0.965 |
| Sr-atad5 | 0.665 |
| Sr-hse | 0.934 |
| Sr-mmp | 0.978 |
| Sr-p53 | 0.985 |
| Vol | 392.893 |
| Dense | 1.079 |
| Flex | 0.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.38 |
| Synth | 2.506 |
| Fsp3 | 0 |
| Mce-18 | 22 |
| Natural product-likeness | -1.6 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |