| General Information | |
|---|---|
| ZINC ID | ZINC000045256799 |
| Molecular Weight (Da) | 312 |
| SMILES | CN(C)CCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21 |
| Molecular Formula | C20N2O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.791 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 23 |
| LogP | 3.654 |
| Activity (Ki) in nM | 1.905 |
| Polar Surface Area (PSA) | 25.24 |
| 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 | 0.96925449 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.55 |
| Ilogp | 3.74 |
| Xlogp3 | 4.04 |
| Wlogp | 4.07 |
| Mlogp | 2.85 |
| Silicos-it log p | 3.87 |
| Consensus log p | 3.71 |
| Esol log s | -4.28 |
| Esol solubility (mg/ml) | 1.63E-02 |
| Esol solubility (mol/l) | 5.22E-05 |
| Esol class | Moderately |
| Ali log s | -4.27 |
| Ali solubility (mg/ml) | 1.66E-02 |
| Ali solubility (mol/l) | 5.33E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.44 |
| Silicos-it solubility (mg/ml) | 1.14E-03 |
| Silicos-it solubility (mol/l) | 3.66E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.34 |
| 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 | 2.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.071 |
| Logd | 3.792 |
| Logp | 4.329 |
| F (20%) | 0.026 |
| F (30%) | 0.087 |
| Mdck | 1.40E-05 |
| Ppb | 0.7821 |
| Vdss | 2.884 |
| Fu | 0.2962 |
| Cyp1a2-inh | 0.146 |
| Cyp1a2-sub | 0.907 |
| Cyp2c19-inh | 0.266 |
| Cyp2c19-sub | 0.979 |
| Cl | 7.561 |
| T12 | 0.032 |
| H-ht | 0.286 |
| Dili | 0.712 |
| Roa | 0.875 |
| Fdamdd | 0.846 |
| Skinsen | 0.229 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.948 |
| Bcf | 1.698 |
| Igc50 | 4.414 |
| Lc50 | 5.626 |
| Lc50dm | 6.098 |
| Nr-ar | 0.041 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.007 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.261 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.087 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.005 |
| Sr-mmp | 0.074 |
| Sr-p53 | 0.008 |
| Vol | 346.408 |
| Dense | 0.901 |
| Flex | 14 |
| Nstereo | 0.357 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 3 |
| Synth | 0.778 |
| Fsp3 | 2.494 |
| Mce-18 | 0.55 |
| Natural product-likeness | 48.258 |
| Alarm nmr | -0.785 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |