| General Information | |
|---|---|
| ZINC ID | ZINC000028962232 |
| Molecular Weight (Da) | 357 |
| SMILES | O=c1c2cn(Cc3ccccc3)c3ccccc3c-2nn1C1CCCCC1 |
| Molecular Formula | C23N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.627 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 27 |
| LogP | 5.165 |
| Activity (Ki) in nM | 616.595 |
| Polar Surface Area (PSA) | 39.82 |
| 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 | 1.18888485 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 19 |
| Fraction csp3 | 0.3 |
| Ilogp | 3.76 |
| Xlogp3 | 4.71 |
| Wlogp | 4.9 |
| Mlogp | 4.41 |
| Silicos-it log p | 4.02 |
| Consensus log p | 4.36 |
| Esol log s | -5.35 |
| Esol solubility (mg/ml) | 0.00161 |
| Esol solubility (mol/l) | 0.00000451 |
| Esol class | Moderately |
| Ali log s | -5.27 |
| Ali solubility (mg/ml) | 0.0019 |
| Ali solubility (mol/l) | 0.00000531 |
| Ali class | Moderately |
| Silicos-it logsw | -6.78 |
| Silicos-it solubility (mg/ml) | 0.0000588 |
| Silicos-it solubility (mol/l) | 0.00000016 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.14 |
| Lipinski number of violations | 1 |
| 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 | -6.586 |
| Logd | 4.286 |
| Logp | 4.901 |
| F (20%) | 0.79 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 97.49% |
| Vdss | 1.67 |
| Fu | 0.95% |
| Cyp1a2-inh | 0.744 |
| Cyp1a2-sub | 0.448 |
| Cyp2c19-inh | 0.889 |
| Cyp2c19-sub | 0.07 |
| Cl | 9.472 |
| T12 | 0.021 |
| H-ht | 0.347 |
| Dili | 0.845 |
| Roa | 0.075 |
| Fdamdd | 0.392 |
| Skinsen | 0.213 |
| Ec | 0.003 |
| Ei | 0.036 |
| Respiratory | 0.794 |
| Bcf | 2.249 |
| Igc50 | 4.907 |
| Lc50 | 5.896 |
| Lc50dm | 5.61 |
| Nr-ar | 0.055 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.546 |
| Nr-aromatase | 0.86 |
| Nr-er | 0.57 |
| Nr-er-lbd | 0.024 |
| Nr-ppar-gamma | 0.105 |
| Sr-are | 0.806 |
| Sr-atad5 | 0.307 |
| Sr-hse | 0.496 |
| Sr-mmp | 0.654 |
| Sr-p53 | 0.747 |
| Vol | 381.634 |
| Dense | 0.936 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 3 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.525 |
| Synth | 2.242 |
| Fsp3 | 0.304 |
| Mce-18 | 57.6 |
| Natural product-likeness | -1.112 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |