| General Information | |
|---|---|
| ZINC ID | ZINC000095603570 |
| Molecular Weight (Da) | 391 |
| SMILES | COc1ccc2c(c1)-c1c(O)cc(C34CC5CC(CC(C5)C3)C4)cc1OC2(C)C |
| Molecular Formula | C26O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.133 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 29 |
| LogP | 5.794 |
| Activity (Ki) in nM | 338.844 |
| Polar Surface Area (PSA) | 38.69 |
| 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 | 0.78854847 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.54 |
| Ilogp | 4.19 |
| Xlogp3 | 6.7 |
| Wlogp | 6.05 |
| Mlogp | 4.67 |
| Silicos-it log p | 5.87 |
| Consensus log p | 5.5 |
| Esol log s | -6.66 |
| Esol solubility (mg/ml) | 0.0000861 |
| Esol solubility (mol/l) | 0.00000022 |
| Esol class | Poorly sol |
| Ali log s | -7.32 |
| Ali solubility (mg/ml) | 0.0000189 |
| Ali solubility (mol/l) | 4.83E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.24 |
| Silicos-it solubility (mg/ml) | 0.0000226 |
| Silicos-it solubility (mol/l) | 5.78E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.93 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 5.89 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.867 |
| Logd | 4.972 |
| Logp | 6.803 |
| F (20%) | 0.063 |
| F (30%) | 0.19 |
| Mdck | 1.66E-05 |
| Ppb | 0.9801 |
| Vdss | 2.021 |
| Fu | 0.0061 |
| Cyp1a2-inh | 0.192 |
| Cyp1a2-sub | 0.661 |
| Cyp2c19-inh | 0.697 |
| Cyp2c19-sub | 0.167 |
| Cl | 3.927 |
| T12 | 0.021 |
| H-ht | 0.403 |
| Dili | 0.314 |
| Roa | 0.097 |
| Fdamdd | 0.429 |
| Skinsen | 0.011 |
| Ec | 0.003 |
| Ei | 0.023 |
| Respiratory | 0.909 |
| Bcf | 3.516 |
| Igc50 | 5.209 |
| Lc50 | 6.49 |
| Lc50dm | 6.544 |
| Nr-ar | 0.021 |
| Nr-ar-lbd | 0.021 |
| Nr-ahr | 0.883 |
| Nr-aromatase | 0.94 |
| Nr-er | 0.462 |
| Nr-er-lbd | 0.399 |
| Nr-ppar-gamma | 0.153 |
| Sr-are | 0.861 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.939 |
| Sr-mmp | 0.971 |
| Sr-p53 | 0.944 |
| Vol | 417.465 |
| Dense | 0.935 |
| Flex | 0.071 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.667 |
| Synth | 3.959 |
| Fsp3 | 0.538 |
| Mce-18 | 86.7 |
| Natural product-likeness | 0.917 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |