| General Information | |
|---|---|
| ZINC ID | ZINC000101321142 |
| Molecular Weight (Da) | 351 |
| SMILES | Cc1nc(C(=O)NC[C@H]2C[C@@H]3C[C@H](C2)C3(C)C)c(C)n1-c1ccccc1 |
| Molecular Formula | C22N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.135 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 26 |
| LogP | 3.82 |
| Activity (Ki) in nM | 19.953 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.99311971 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 11 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.53 |
| Xlogp3 | 4.85 |
| Wlogp | 4.29 |
| Mlogp | 3.49 |
| Silicos-it log p | 4.04 |
| Consensus log p | 4.04 |
| Esol log s | -5.06 |
| Esol solubility (mg/ml) | 0.00308 |
| Esol solubility (mol/l) | 0.00000875 |
| Esol class | Moderately |
| Ali log s | -5.57 |
| Ali solubility (mg/ml) | 0.000947 |
| Ali solubility (mol/l) | 0.0000027 |
| Ali class | Moderately |
| Silicos-it logsw | -6.08 |
| Silicos-it solubility (mg/ml) | 0.000294 |
| Silicos-it solubility (mol/l) | 0.00000083 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5 |
| 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 | 4.82 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.447 |
| Logd | 4.689 |
| Logp | 4.819 |
| F (20%) | 0.005 |
| F (30%) | 0.053 |
| Mdck | 2.53E-05 |
| Ppb | 0.6388 |
| Vdss | 0.845 |
| Fu | 0.2258 |
| Cyp1a2-inh | 0.19 |
| Cyp1a2-sub | 0.156 |
| Cyp2c19-inh | 0.64 |
| Cyp2c19-sub | 0.772 |
| Cl | 6.666 |
| T12 | 0.356 |
| H-ht | 0.581 |
| Dili | 0.043 |
| Roa | 0.283 |
| Fdamdd | 0.951 |
| Skinsen | 0.513 |
| Ec | 0.005 |
| Ei | 0.11 |
| Respiratory | 0.394 |
| Bcf | 0.894 |
| Igc50 | 4.171 |
| Lc50 | 5.341 |
| Lc50dm | 4.901 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.08 |
| Nr-aromatase | 0.008 |
| Nr-er | 0.105 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.014 |
| Sr-are | 0.062 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.013 |
| Sr-mmp | 0.281 |
| Sr-p53 | 0.009 |
| Vol | 380.804 |
| Dense | 0.922 |
| Flex | 0.25 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.893 |
| Synth | 4.142 |
| Fsp3 | 0.545 |
| Mce-18 | 81.882 |
| Natural product-likeness | -0.434 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |