| General Information | |
|---|---|
| ZINC ID | ZINC000028648910 |
| Molecular Weight (Da) | 351 |
| SMILES | O=C(Nc1ccccc1)c1cnc(-c2ccccc2)c(-c2ccccc2)n1 |
| Molecular Formula | C23N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.156 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.636 |
| Activity (Ki) in nM | 2818.38 |
| Polar Surface Area (PSA) | 54.88 |
| 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 | 0.903 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 24 |
| Fraction csp3 | 0 |
| Ilogp | 3.03 |
| Xlogp3 | 4.45 |
| Wlogp | 4.87 |
| Mlogp | 2.81 |
| Silicos-it log p | 4.63 |
| Consensus log p | 3.96 |
| Esol log s | -5.15 |
| Esol solubility (mg/ml) | 0.00249 |
| Esol solubility (mol/l) | 0.00000708 |
| Esol class | Moderately |
| Ali log s | -5.32 |
| Ali solubility (mg/ml) | 0.00168 |
| Ali solubility (mol/l) | 0.00000477 |
| Ali class | Moderately |
| Silicos-it logsw | -9.16 |
| Silicos-it solubility (mg/ml) | 0.00000024 |
| Silicos-it solubility (mol/l) | 6.87E-10 |
| 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 | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.827 |
| Logd | 4.223 |
| Logp | 4.611 |
| F (20%) | 0.978 |
| F (30%) | 0.114 |
| Mdck | - |
| Ppb | 99.40% |
| Vdss | 1.964 |
| Fu | 1.08% |
| Cyp1a2-inh | 0.873 |
| Cyp1a2-sub | 0.081 |
| Cyp2c19-inh | 0.887 |
| Cyp2c19-sub | 0.062 |
| Cl | 6.237 |
| T12 | 0.121 |
| H-ht | 0.802 |
| Dili | 0.988 |
| Roa | 0.245 |
| Fdamdd | 0.403 |
| Skinsen | 0.12 |
| Ec | 0.003 |
| Ei | 0.642 |
| Respiratory | 0.812 |
| Bcf | 1.803 |
| Igc50 | 4.677 |
| Lc50 | 5.713 |
| Lc50dm | 5.449 |
| Nr-ar | 0.038 |
| Nr-ar-lbd | 0.794 |
| Nr-ahr | 0.97 |
| Nr-aromatase | 0.908 |
| Nr-er | 0.744 |
| Nr-er-lbd | 0.315 |
| Nr-ppar-gamma | 0.965 |
| Sr-are | 0.918 |
| Sr-atad5 | 0.907 |
| Sr-hse | 0.738 |
| Sr-mmp | 0.939 |
| Sr-p53 | 0.964 |
| Vol | 379.645 |
| Dense | 0.925 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.559 |
| Synth | 1.822 |
| Fsp3 | 0 |
| Mce-18 | 19 |
| Natural product-likeness | -1.047 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |