| General Information | |
|---|---|
| ZINC ID | ZINC000045284242 |
| Molecular Weight (Da) | 297 |
| SMILES | CCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21 |
| Molecular Formula | C20N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.645 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 22 |
| LogP | 4.844 |
| Activity (Ki) in nM | 1.995 |
| 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 | 1.11110138 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.86 |
| Xlogp3 | 5.26 |
| Wlogp | 5.31 |
| Mlogp | 3.73 |
| Silicos-it log p | 5.09 |
| Consensus log p | 4.65 |
| Esol log s | -4.97 |
| Esol solubility (mg/ml) | 0.00318 |
| Esol solubility (mol/l) | 0.0000107 |
| Esol class | Moderately |
| Ali log s | -5.47 |
| Ali solubility (mg/ml) | 0.001 |
| Ali solubility (mol/l) | 0.00000338 |
| Ali class | Moderately |
| Silicos-it logsw | -6.12 |
| Silicos-it solubility (mg/ml) | 0.000224 |
| Silicos-it solubility (mol/l) | 0.00000075 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.38 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.659 |
| Logd | 4.645 |
| Logp | 5.635 |
| F (20%) | 0.613 |
| F (30%) | 0.915 |
| Mdck | 1.40E-05 |
| Ppb | 0.9601 |
| Vdss | 1.366 |
| Fu | 0.0407 |
| Cyp1a2-inh | 0.155 |
| Cyp1a2-sub | 0.864 |
| Cyp2c19-inh | 0.812 |
| Cyp2c19-sub | 0.794 |
| Cl | 3.682 |
| T12 | 0.035 |
| H-ht | 0.088 |
| Dili | 0.741 |
| Roa | 0.25 |
| Fdamdd | 0.838 |
| Skinsen | 0.092 |
| Ec | 0.004 |
| Ei | 0.751 |
| Respiratory | 0.915 |
| Bcf | 2.384 |
| Igc50 | 5.005 |
| Lc50 | 6.5 |
| Lc50dm | 6.427 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.101 |
| Nr-aromatase | 0.875 |
| Nr-er | 0.414 |
| Nr-er-lbd | 0.587 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.206 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.159 |
| Sr-mmp | 0.564 |
| Sr-p53 | 0.01 |
| Vol | 335.411 |
| Dense | 0.886 |
| Flex | 0.357 |
| 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 | 0.686 |
| Synth | 2.385 |
| Fsp3 | 0.55 |
| Mce-18 | 46.065 |
| Natural product-likeness | -0.647 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |