| General Information | |
|---|---|
| ZINC ID | ZINC000027746703 |
| Molecular Weight (Da) | 341 |
| SMILES | CCCCC/C=C/c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@H]21 |
| Molecular Formula | C23O2 |
| Action | Partial Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.764 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 25 |
| LogP | 6.552 |
| Activity (Ki) in nM | 0.8511 |
| Polar Surface Area (PSA) | 29.46 |
| 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 | 0.997 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.57 |
| Ilogp | 4.63 |
| Xlogp3 | 8.05 |
| Wlogp | 6.49 |
| Mlogp | 4.74 |
| Silicos-it log p | 6.02 |
| Consensus log p | 5.99 |
| Esol log s | -6.87 |
| Esol solubility (mg/ml) | 0.0000459 |
| Esol solubility (mol/l) | 0.00000013 |
| Esol class | Poorly sol |
| Ali log s | -8.52 |
| Ali solubility (mg/ml) | 0.00000102 |
| Ali solubility (mol/l) | 0 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6 |
| Silicos-it solubility (mg/ml) | 0.000337 |
| Silicos-it solubility (mol/l) | 0.00000098 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.66 |
| 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 | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.5 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.695 |
| Logd | 5.135 |
| Logp | 7.764 |
| F (20%) | 0.999 |
| F (30%) | 0.996 |
| Mdck | - |
| Ppb | 99.26% |
| Vdss | 5.985 |
| Fu | 2.84% |
| Cyp1a2-inh | 0.719 |
| Cyp1a2-sub | 0.871 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.633 |
| Cl | 4.304 |
| T12 | 0.083 |
| H-ht | 0.929 |
| Dili | 0.415 |
| Roa | 0.132 |
| Fdamdd | 0.905 |
| Skinsen | 0.607 |
| Ec | 0.005 |
| Ei | 0.341 |
| Respiratory | 0.661 |
| Bcf | 2.944 |
| Igc50 | 5.127 |
| Lc50 | 6.227 |
| Lc50dm | 6.421 |
| Nr-ar | 0.032 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.187 |
| Nr-aromatase | 0.626 |
| Nr-er | 0.53 |
| Nr-er-lbd | 0.651 |
| Nr-ppar-gamma | 0.601 |
| Sr-are | 0.764 |
| Sr-atad5 | 0.023 |
| Sr-hse | 0.185 |
| Sr-mmp | 0.961 |
| Sr-p53 | 0.422 |
| Vol | 385.093 |
| Dense | 0.884 |
| Flex | 0.294 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.483 |
| Synth | 3.593 |
| Fsp3 | 0.565 |
| Mce-18 | 62.278 |
| Natural product-likeness | 2.426 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |