| General Information | |
|---|---|
| ZINC ID | ZINC000014975879 |
| Molecular Weight (Da) | 398 |
| SMILES | COC(=O)c1ccc2c(C(=O)C3C(C)(C)C3(C)C)cn(CC3CCOCC3)c2c1 |
| Molecular Formula | C24N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.592 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.79 |
| Activity (Ki) in nM | 25.1189 |
| Polar Surface Area (PSA) | 57.53 |
| 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 | 0.649 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.58 |
| Ilogp | 4.09 |
| Xlogp3 | 4.19 |
| Wlogp | 4.72 |
| Mlogp | 3.04 |
| Silicos-it log p | 4.91 |
| Consensus log p | 4.19 |
| Esol log s | -4.78 |
| Esol solubility (mg/ml) | 0.00663 |
| Esol solubility (mol/l) | 0.0000167 |
| Esol class | Moderately |
| Ali log s | -5.11 |
| Ali solubility (mg/ml) | 0.0031 |
| Ali solubility (mol/l) | 0.00000781 |
| Ali class | Moderately |
| Silicos-it logsw | -5.84 |
| Silicos-it solubility (mg/ml) | 0.00058 |
| Silicos-it solubility (mol/l) | 0.00000146 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.75 |
| 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 | 2 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.849 |
| Logd | 3.883 |
| Logp | 5.104 |
| F (20%) | 0.029 |
| F (30%) | 0.062 |
| Mdck | - |
| Ppb | 94.83% |
| Vdss | 1.23 |
| Fu | 4.31% |
| Cyp1a2-inh | 0.098 |
| Cyp1a2-sub | 0.522 |
| Cyp2c19-inh | 0.8 |
| Cyp2c19-sub | 0.269 |
| Cl | 6.166 |
| T12 | 0.041 |
| H-ht | 0.382 |
| Dili | 0.717 |
| Roa | 0.162 |
| Fdamdd | 0.927 |
| Skinsen | 0.06 |
| Ec | 0.003 |
| Ei | 0.026 |
| Respiratory | 0.885 |
| Bcf | 1.582 |
| Igc50 | 4.917 |
| Lc50 | 5.532 |
| Lc50dm | 6.462 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.46 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.466 |
| Nr-er-lbd | 0.644 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.499 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.262 |
| Sr-mmp | 0.384 |
| Sr-p53 | 0.191 |
| Vol | 419.773 |
| Dense | 0.946 |
| Flex | 0.286 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.541 |
| Synth | 2.737 |
| Fsp3 | 0.583 |
| Mce-18 | 65.368 |
| Natural product-likeness | -0.435 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |