| General Information | |
|---|---|
| ZINC ID | ZINC000013817326 |
| Molecular Weight (Da) | 414 |
| SMILES | COc1cccc2c(C(=O)N[C@@H]3CCCC3(C)C)c(C)n(CCN3CCOCC3)c12 |
| Molecular Formula | C24N3O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.139 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 30 |
| LogP | 3.398 |
| Activity (Ki) in nM | 204.174 |
| Polar Surface Area (PSA) | 55.73 |
| 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 | 0.69554793 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.21 |
| Xlogp3 | 3.35 |
| Wlogp | 3.22 |
| Mlogp | 2.17 |
| Silicos-it log p | 3.85 |
| Consensus log p | 3.36 |
| Esol log s | -4.27 |
| Esol solubility (mg/ml) | 2.20E-02 |
| Esol solubility (mol/l) | 5.31E-05 |
| Esol class | Moderately |
| Ali log s | -4.2 |
| Ali solubility (mg/ml) | 2.62E-02 |
| Ali solubility (mol/l) | 6.34E-05 |
| Ali class | Moderately |
| Silicos-it logsw | -5.8 |
| Silicos-it solubility (mg/ml) | 6.57E-04 |
| Silicos-it solubility (mol/l) | 1.59E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.44 |
| 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 | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.491 |
| Logd | 3.76 |
| Logp | 4.071 |
| F (20%) | 0.277 |
| F (30%) | 0.172 |
| Mdck | 1.79E-05 |
| Ppb | 0.8445 |
| Vdss | 1.563 |
| Fu | 0.114 |
| Cyp1a2-inh | 0.146 |
| Cyp1a2-sub | 0.34 |
| Cyp2c19-inh | 0.718 |
| Cyp2c19-sub | 0.916 |
| Cl | 5.757 |
| T12 | 0.04 |
| H-ht | 0.462 |
| Dili | 0.364 |
| Roa | 0.535 |
| Fdamdd | 0.112 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.824 |
| Bcf | 0.953 |
| Igc50 | 2.958 |
| Lc50 | 3.863 |
| Lc50dm | 4.564 |
| Nr-ar | 0.692 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.419 |
| Nr-aromatase | 0.151 |
| Nr-er | 0.242 |
| Nr-er-lbd | 0.048 |
| Nr-ppar-gamma | 0.216 |
| Sr-are | 0.38 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.064 |
| Sr-mmp | 0.127 |
| Sr-p53 | 0.093 |
| Vol | 435.613 |
| Dense | 0.949 |
| Flex | 22 |
| Nstereo | 0.318 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.786 |
| Fsp3 | 3.154 |
| Mce-18 | 0.625 |
| Natural product-likeness | 83.077 |
| Alarm nmr | -0.3 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |