| General Information | |
|---|---|
| ZINC ID | ZINC000028900131 |
| Molecular Weight (Da) | 317 |
| SMILES | CNC(=O)c1cnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1 |
| Molecular Formula | C20N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.46 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 24 |
| LogP | 4.032 |
| Activity (Ki) in nM | 3890.45 |
| 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 | 0.98614251 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 18 |
| Fraction csp3 | 0.15 |
| Ilogp | 3.36 |
| Xlogp3 | 3.62 |
| Wlogp | 3.79 |
| Mlogp | 2.1 |
| Silicos-it log p | 4.61 |
| Consensus log p | 3.5 |
| Esol log s | -4.38 |
| Esol solubility (mg/ml) | 0.0132 |
| Esol solubility (mol/l) | 0.0000417 |
| Esol class | Moderately |
| Ali log s | -4.46 |
| Ali solubility (mg/ml) | 0.011 |
| Ali solubility (mol/l) | 0.0000347 |
| Ali class | Moderately |
| Silicos-it logsw | -7.83 |
| Silicos-it solubility (mg/ml) | 0.00000471 |
| Silicos-it solubility (mol/l) | 1.48E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.67 |
| 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 | 1 |
| Synthetic accessibility | 2.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.239 |
| Logd | 3.737 |
| Logp | 4.026 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 97.55% |
| Vdss | 1.792 |
| Fu | 1.45% |
| Cyp1a2-inh | 0.619 |
| Cyp1a2-sub | 0.657 |
| Cyp2c19-inh | 0.749 |
| Cyp2c19-sub | 0.088 |
| Cl | 9.953 |
| T12 | 0.132 |
| H-ht | 0.721 |
| Dili | 0.981 |
| Roa | 0.426 |
| Fdamdd | 0.269 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.071 |
| Respiratory | 0.443 |
| Bcf | 1.4 |
| Igc50 | 4.123 |
| Lc50 | 5.044 |
| Lc50dm | 5.465 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.075 |
| Nr-ahr | 0.683 |
| Nr-aromatase | 0.424 |
| Nr-er | 0.676 |
| Nr-er-lbd | 0.01 |
| Nr-ppar-gamma | 0.689 |
| Sr-are | 0.798 |
| Sr-atad5 | 0.911 |
| Sr-hse | 0.131 |
| Sr-mmp | 0.553 |
| Sr-p53 | 0.906 |
| Vol | 344.223 |
| Dense | 0.921 |
| Flex | 0.211 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.799 |
| Synth | 2.007 |
| Fsp3 | 0.15 |
| Mce-18 | 17 |
| Natural product-likeness | -0.812 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |