| General Information | |
|---|---|
| ZINC ID | ZINC000003817971 |
| Molecular Weight (Da) | 409 |
| SMILES | CCCCCCc1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1 |
| Molecular Formula | C20Cl3N3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.13 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 26 |
| LogP | 7.359 |
| Activity (Ki) in nM | 630.957 |
| 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 | 1.05501103 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.55 |
| Xlogp3 | 8.02 |
| Wlogp | 7.02 |
| Mlogp | 5.61 |
| Silicos-it log p | 6.74 |
| Consensus log p | 6.39 |
| Esol log s | -7.45 |
| Esol solubility (mg/ml) | 0.0000145 |
| Esol solubility (mol/l) | 3.56E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.52 |
| Ali solubility (mg/ml) | 0.00000124 |
| Ali solubility (mol/l) | 3.03E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.24 |
| Silicos-it solubility (mg/ml) | 0.00000023 |
| Silicos-it solubility (mol/l) | 5.69E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.1 |
| 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 | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.169 |
| Logd | 4.653 |
| Logp | 6.858 |
| F (20%) | 0.002 |
| F (30%) | 0.062 |
| Mdck | - |
| Ppb | 98.84% |
| Vdss | 2.943 |
| Fu | 1.49% |
| Cyp1a2-inh | 0.521 |
| Cyp1a2-sub | 0.509 |
| Cyp2c19-inh | 0.875 |
| Cyp2c19-sub | 0.075 |
| Cl | 2.986 |
| T12 | 0.059 |
| H-ht | 0.097 |
| Dili | 0.961 |
| Roa | 0.209 |
| Fdamdd | 0.207 |
| Skinsen | 0.086 |
| Ec | 0.003 |
| Ei | 0.113 |
| Respiratory | 0.035 |
| Bcf | 3.635 |
| Igc50 | 5.281 |
| Lc50 | 6.118 |
| Lc50dm | 5.463 |
| Nr-ar | 0.026 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.397 |
| Nr-aromatase | 0.744 |
| Nr-er | 0.82 |
| Nr-er-lbd | 0.151 |
| Nr-ppar-gamma | 0.039 |
| Sr-are | 0.903 |
| Sr-atad5 | 0.623 |
| Sr-hse | 0.129 |
| Sr-mmp | 0.827 |
| Sr-p53 | 0.742 |
| Vol | 386.339 |
| Dense | 1.054 |
| Flex | 0.412 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.393 |
| Synth | 2.192 |
| Fsp3 | 0.3 |
| Mce-18 | 17 |
| Natural product-likeness | -1.278 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |