| General Information | |
|---|---|
| ZINC ID | ZINC000299838263 |
| Molecular Weight (Da) | 353 |
| SMILES | CNc1cccc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)n1 |
| Molecular Formula | C19Cl1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.972 |
| HBA | 2 |
| HBD | 3 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 5.279 |
| Activity (Ki) in nM | 316.228 |
| Polar Surface Area (PSA) | 66.05 |
| 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 | 0.87563431 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.05 |
| Ilogp | 2.57 |
| Xlogp3 | 4.02 |
| Wlogp | 4.52 |
| Mlogp | 3.3 |
| Silicos-it log p | 3.2 |
| Consensus log p | 3.52 |
| Esol log s | -4.7 |
| Esol solubility (mg/ml) | 0.00709 |
| Esol solubility (mol/l) | 0.0000201 |
| Esol class | Moderately |
| Ali log s | -5.11 |
| Ali solubility (mg/ml) | 0.00274 |
| Ali solubility (mol/l) | 0.00000777 |
| Ali class | Moderately |
| Silicos-it logsw | -8.12 |
| Silicos-it solubility (mg/ml) | 0.00000265 |
| Silicos-it solubility (mol/l) | 7.50E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.6 |
| 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 | 2 |
| Synthetic accessibility | 2.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.33 |
| Logd | 3.997 |
| Logp | 4.907 |
| F (20%) | 0.003 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 96.59% |
| Vdss | 0.791 |
| Fu | 1.93% |
| Cyp1a2-inh | 0.946 |
| Cyp1a2-sub | 0.85 |
| Cyp2c19-inh | 0.817 |
| Cyp2c19-sub | 0.1 |
| Cl | 4.29 |
| T12 | 0.193 |
| H-ht | 0.662 |
| Dili | 0.956 |
| Roa | 0.782 |
| Fdamdd | 0.894 |
| Skinsen | 0.296 |
| Ec | 0.003 |
| Ei | 0.093 |
| Respiratory | 0.976 |
| Bcf | 1.364 |
| Igc50 | 4.52 |
| Lc50 | 5.115 |
| Lc50dm | 6.539 |
| Nr-ar | 0.682 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.96 |
| Nr-aromatase | 0.029 |
| Nr-er | 0.859 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.019 |
| Sr-are | 0.759 |
| Sr-atad5 | 0.891 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.935 |
| Sr-p53 | 0.709 |
| Vol | 353.135 |
| Dense | 0.997 |
| Flex | 0.25 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.637 |
| Synth | 2.449 |
| Fsp3 | 0.053 |
| Mce-18 | 16 |
| Natural product-likeness | -1.472 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |