| General Information | |
|---|---|
| ZINC ID | ZINC000028702518 |
| Molecular Weight (Da) | 444 |
| SMILES | Cc1c(C(=O)N[C@H]2CCCC[C@@H]2O)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl2N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.355 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 5.382 |
| Activity (Ki) in nM | 6.9183 |
| Polar Surface Area (PSA) | 67.15 |
| 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 | 0.99 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.97 |
| Xlogp3 | 5.25 |
| Wlogp | 5.19 |
| Mlogp | 3.86 |
| Silicos-it log p | 4.65 |
| Consensus log p | 4.58 |
| Esol log s | -5.99 |
| Esol solubility (mg/ml) | 0.000453 |
| Esol solubility (mol/l) | 0.00000102 |
| Esol class | Moderately |
| Ali log s | -6.41 |
| Ali solubility (mg/ml) | 0.000173 |
| Ali solubility (mol/l) | 0.00000039 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.58 |
| Silicos-it solubility (mg/ml) | 0.0000118 |
| Silicos-it solubility (mol/l) | 2.66E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.95 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.992 |
| Logd | 4.265 |
| Logp | 5.071 |
| F (20%) | 0.005 |
| F (30%) | 0.481 |
| Mdck | - |
| Ppb | 97.63% |
| Vdss | 0.511 |
| Fu | 2.03% |
| Cyp1a2-inh | 0.763 |
| Cyp1a2-sub | 0.26 |
| Cyp2c19-inh | 0.902 |
| Cyp2c19-sub | 0.221 |
| Cl | 1.738 |
| T12 | 0.052 |
| H-ht | 0.435 |
| Dili | 0.597 |
| Roa | 0.273 |
| Fdamdd | 0.941 |
| Skinsen | 0.078 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.579 |
| Bcf | 1.518 |
| Igc50 | 4.613 |
| Lc50 | 5.439 |
| Lc50dm | 5.958 |
| Nr-ar | 0.077 |
| Nr-ar-lbd | 0.163 |
| Nr-ahr | 0.576 |
| Nr-aromatase | 0.829 |
| Nr-er | 0.78 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.883 |
| Sr-are | 0.911 |
| Sr-atad5 | 0.705 |
| Sr-hse | 0.173 |
| Sr-mmp | 0.83 |
| Sr-p53 | 0.903 |
| Vol | 429.403 |
| Dense | 1.032 |
| Flex | 0.208 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.582 |
| Synth | 3.034 |
| Fsp3 | 0.304 |
| Mce-18 | 78.2 |
| Natural product-likeness | -1.054 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |