| General Information | |
|---|---|
| ZINC ID | ZINC000072106686 |
| Molecular Weight (Da) | 393 |
| SMILES | CC[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23 |
| Molecular Formula | C24N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.834 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 29 |
| LogP | 4.171 |
| Activity (Ki) in nM | 4.898 |
| Polar Surface Area (PSA) | 60.33 |
| 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 | 0.80227875 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 10 |
| Fraction csp3 | 0.58 |
| Ilogp | 3.63 |
| Xlogp3 | 4.56 |
| Wlogp | 4.04 |
| Mlogp | 2.87 |
| Silicos-it log p | 3.78 |
| Consensus log p | 3.78 |
| Esol log s | -5.14 |
| Esol solubility (mg/ml) | 0.00286 |
| Esol solubility (mol/l) | 0.00000729 |
| Esol class | Moderately |
| Ali log s | -5.55 |
| Ali solubility (mg/ml) | 0.00111 |
| Ali solubility (mol/l) | 0.00000282 |
| Ali class | Moderately |
| Silicos-it logsw | -5.63 |
| Silicos-it solubility (mg/ml) | 0.00092 |
| Silicos-it solubility (mol/l) | 0.00000234 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.46 |
| 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 | 5.62 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.555 |
| Logd | 4.023 |
| Logp | 4.591 |
| F (20%) | 0.001 |
| F (30%) | 0.013 |
| Mdck | 3.82E-05 |
| Ppb | 0.7772 |
| Vdss | 0.829 |
| Fu | 0.0718 |
| Cyp1a2-inh | 0.308 |
| Cyp1a2-sub | 0.191 |
| Cyp2c19-inh | 0.873 |
| Cyp2c19-sub | 0.111 |
| Cl | 2.516 |
| T12 | 0.022 |
| H-ht | 0.873 |
| Dili | 0.373 |
| Roa | 0.049 |
| Fdamdd | 0.883 |
| Skinsen | 0.26 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.719 |
| Bcf | 2.534 |
| Igc50 | 4.721 |
| Lc50 | 5.595 |
| Lc50dm | 6.306 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.657 |
| Nr-aromatase | 0.014 |
| Nr-er | 0.241 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.024 |
| Sr-are | 0.689 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.811 |
| Sr-mmp | 0.513 |
| Sr-p53 | 0.647 |
| Vol | 404.867 |
| Dense | 0.969 |
| Flex | 0.138 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.857 |
| Synth | 4.381 |
| Fsp3 | 0.583 |
| Mce-18 | 116.211 |
| Natural product-likeness | -0.529 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |