| General Information | |
|---|---|
| ZINC ID | ZINC000045257550 |
| Molecular Weight (Da) | 332 |
| SMILES | CC1(C)C(C(=O)c2cn(Cc3ccncc3)c3ccccc23)C1(C)C |
| Molecular Formula | C22N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.227 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 25 |
| LogP | 3.948 |
| Activity (Ki) in nM | 3.631 |
| Polar Surface Area (PSA) | 34.89 |
| 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 | 1.127 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.2 |
| Xlogp3 | 4.33 |
| Wlogp | 4.95 |
| Mlogp | 3.06 |
| Silicos-it log p | 4.87 |
| Consensus log p | 4.08 |
| Esol log s | -4.81 |
| Esol solubility (mg/ml) | 0.00516 |
| Esol solubility (mol/l) | 0.0000155 |
| Esol class | Moderately |
| Ali log s | -4.78 |
| Ali solubility (mg/ml) | 0.00555 |
| Ali solubility (mol/l) | 0.0000167 |
| Ali class | Moderately |
| Silicos-it logsw | -7.05 |
| Silicos-it solubility (mg/ml) | 0.0000294 |
| Silicos-it solubility (mol/l) | 8.85E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.25 |
| 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 | 2.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.527 |
| Logd | 4.003 |
| Logp | 4.687 |
| F (20%) | 0.281 |
| F (30%) | 0.011 |
| Mdck | 3.11E-05 |
| Ppb | 0.9266 |
| Vdss | 1.905 |
| Fu | 0.0686 |
| Cyp1a2-inh | 0.285 |
| Cyp1a2-sub | 0.332 |
| Cyp2c19-inh | 0.924 |
| Cyp2c19-sub | 0.398 |
| Cl | 4.359 |
| T12 | 0.063 |
| H-ht | 0.115 |
| Dili | 0.932 |
| Roa | 0.703 |
| Fdamdd | 0.913 |
| Skinsen | 0.307 |
| Ec | 0.003 |
| Ei | 0.155 |
| Respiratory | 0.937 |
| Bcf | 2.463 |
| Igc50 | 4.796 |
| Lc50 | 6.214 |
| Lc50dm | 6.377 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.597 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.148 |
| Nr-er-lbd | 0.433 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.498 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.882 |
| Sr-mmp | 0.674 |
| Sr-p53 | 0.014 |
| Vol | 364.534 |
| Dense | 0.911 |
| Flex | 0.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.634 |
| Synth | 2.413 |
| Fsp3 | 0.364 |
| Mce-18 | 55 |
| Natural product-likeness | -0.745 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |