| General Information | |
|---|---|
| ZINC ID | ZINC000058541145 |
| Molecular Weight (Da) | 426 |
| SMILES | CC1(C)Oc2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21 |
| Molecular Formula | C26N1O4 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.363 |
| HBA | 4 |
| HBD | 3 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 31 |
| LogP | 3.886 |
| Activity (Ki) in nM | 501.187 |
| Polar Surface Area (PSA) | 78.79 |
| 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 | 0.54449731 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 3.59 |
| Xlogp3 | 4.42 |
| Wlogp | 4.51 |
| Mlogp | 3.56 |
| Silicos-it log p | 3.74 |
| Consensus log p | 3.96 |
| Esol log s | -5.21 |
| Esol solubility (mg/ml) | 2.63E-03 |
| Esol solubility (mol/l) | 6.19E-06 |
| Esol class | Moderately |
| Ali log s | -5.79 |
| Ali solubility (mg/ml) | 6.86E-04 |
| Ali solubility (mol/l) | 1.61E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -4.96 |
| Silicos-it solubility (mg/ml) | 4.62E-03 |
| Silicos-it solubility (mol/l) | 1.09E-05 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.76 |
| 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 | 5.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.378 |
| Logd | 4.362 |
| Logp | 5.182 |
| F (20%) | 0.005 |
| F (30%) | 0.019 |
| Mdck | 3.37E-05 |
| Ppb | 0.9063 |
| Vdss | 1.496 |
| Fu | 0.0334 |
| Cyp1a2-inh | 0.056 |
| Cyp1a2-sub | 0.172 |
| Cyp2c19-inh | 0.79 |
| Cyp2c19-sub | 0.184 |
| Cl | 3.318 |
| T12 | 0.058 |
| H-ht | 0.868 |
| Dili | 0.044 |
| Roa | 0.237 |
| Fdamdd | 0.641 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.875 |
| Bcf | 1.378 |
| Igc50 | 4.67 |
| Lc50 | 5.757 |
| Lc50dm | 6.343 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.573 |
| Nr-aromatase | 0.031 |
| Nr-er | 0.264 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.127 |
| Sr-are | 0.673 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.952 |
| Sr-mmp | 0.868 |
| Sr-p53 | 0.709 |
| Vol | 442.525 |
| Dense | 0.961 |
| Flex | 29 |
| Nstereo | 0.103 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.652 |
| Fsp3 | 4.932 |
| Mce-18 | 0.731 |
| Natural product-likeness | 131.444 |
| Alarm nmr | 0.904 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Rejected |