| General Information | |
|---|---|
| ZINC ID | ZINC000095607043 |
| Molecular Weight (Da) | 399 |
| SMILES | COCCn1c(C)c(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c2cccc(OC)c21 |
| Molecular Formula | C24N2O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 112.705 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 29 |
| LogP | 3.914 |
| Activity (Ki) in nM | 60.256 |
| Polar Surface Area (PSA) | 52.49 |
| 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 | 0.82112228 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.62 |
| Ilogp | 4.21 |
| Xlogp3 | 4.4 |
| Wlogp | 4.55 |
| Mlogp | 2.98 |
| Silicos-it log p | 4.56 |
| Consensus log p | 4.14 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 5.62E-03 |
| Esol solubility (mol/l) | 1.41E-05 |
| Esol class | Moderately |
| Ali log s | -5.22 |
| Ali solubility (mg/ml) | 2.40E-03 |
| Ali solubility (mol/l) | 6.03E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -6.45 |
| Silicos-it solubility (mg/ml) | 1.41E-04 |
| Silicos-it solubility (mol/l) | 3.54E-07 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.61 |
| 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 | 4.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.756 |
| Logd | 3.974 |
| Logp | 4.645 |
| F (20%) | 0.852 |
| F (30%) | 0.971 |
| Mdck | 1.94E-05 |
| Ppb | 0.9014 |
| Vdss | 1.194 |
| Fu | 0.0477 |
| Cyp1a2-inh | 0.282 |
| Cyp1a2-sub | 0.868 |
| Cyp2c19-inh | 0.892 |
| Cyp2c19-sub | 0.903 |
| Cl | 5.239 |
| T12 | 0.075 |
| H-ht | 0.369 |
| Dili | 0.272 |
| Roa | 0.19 |
| Fdamdd | 0.919 |
| Skinsen | 0.084 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.883 |
| Bcf | 1.745 |
| Igc50 | 4.601 |
| Lc50 | 5.88 |
| Lc50dm | 6.882 |
| Nr-ar | 0.582 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.174 |
| Nr-aromatase | 0.716 |
| Nr-er | 0.05 |
| Nr-er-lbd | 0.027 |
| Nr-ppar-gamma | 0.263 |
| Sr-are | 0.248 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.25 |
| Sr-mmp | 0.497 |
| Sr-p53 | 0.515 |
| Vol | 424.616 |
| Dense | 0.938 |
| Flex | 19 |
| Nstereo | 0.368 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 2 |
| Synth | 0.777 |
| Fsp3 | 4.35 |
| Mce-18 | 0.625 |
| Natural product-likeness | 90.692 |
| Alarm nmr | 0.152 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |