| General Information | |
|---|---|
| ZINC ID | ZINC000045302558 |
| Molecular Weight (Da) | 283 |
| SMILES | CCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21 |
| Molecular Formula | C19N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.044 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 21 |
| LogP | 4.388 |
| Activity (Ki) in nM | 9.12 |
| Polar Surface Area (PSA) | 22 |
| 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 | 1.03860032 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.53 |
| Ilogp | 3.56 |
| Xlogp3 | 4.9 |
| Wlogp | 4.92 |
| Mlogp | 3.51 |
| Silicos-it log p | 4.69 |
| Consensus log p | 4.31 |
| Esol log s | -4.74 |
| Esol solubility (mg/ml) | 0.00519 |
| Esol solubility (mol/l) | 0.0000183 |
| Esol class | Moderately |
| Ali log s | -5.1 |
| Ali solubility (mg/ml) | 0.00226 |
| Ali solubility (mol/l) | 0.00000798 |
| Ali class | Moderately |
| Silicos-it logsw | -5.72 |
| Silicos-it solubility (mg/ml) | 0.000534 |
| Silicos-it solubility (mol/l) | 0.00000188 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.55 |
| 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 | 2.4 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.572 |
| Logd | 4.375 |
| Logp | 5.295 |
| F (20%) | 0.416 |
| F (30%) | 0.797 |
| Mdck | 1.66E-05 |
| Ppb | 0.9495 |
| Vdss | 1.378 |
| Fu | 0.0556 |
| Cyp1a2-inh | 0.185 |
| Cyp1a2-sub | 0.873 |
| Cyp2c19-inh | 0.82 |
| Cyp2c19-sub | 0.808 |
| Cl | 3.652 |
| T12 | 0.038 |
| H-ht | 0.088 |
| Dili | 0.749 |
| Roa | 0.236 |
| Fdamdd | 0.793 |
| Skinsen | 0.079 |
| Ec | 0.004 |
| Ei | 0.772 |
| Respiratory | 0.913 |
| Bcf | 2.476 |
| Igc50 | 4.854 |
| Lc50 | 6.286 |
| Lc50dm | 6.342 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.104 |
| Nr-aromatase | 0.803 |
| Nr-er | 0.362 |
| Nr-er-lbd | 0.578 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.171 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.103 |
| Sr-mmp | 0.492 |
| Sr-p53 | 0.009 |
| Vol | 318.115 |
| Dense | 0.89 |
| Flex | 0.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.73 |
| Synth | 2.395 |
| Fsp3 | 0.526 |
| Mce-18 | 46.345 |
| Natural product-likeness | -0.644 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |