| General Information | |
|---|---|
| ZINC ID | ZINC000004217650 |
| Molecular Weight (Da) | 316 |
| SMILES | CCCCCc1cc(O)c(C/C=C(C)CCC=C(C)C)c(O)c1 |
| Molecular Formula | C21O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.937 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 23 |
| LogP | 7.289 |
| Activity (Ki) in nM | 870.964 |
| Polar Surface Area (PSA) | 40.46 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.04201602 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.52 |
| Ilogp | 4.31 |
| Xlogp3 | 7.42 |
| Wlogp | 6.07 |
| Mlogp | 4.7 |
| Silicos-it log p | 6.21 |
| Consensus log p | 5.74 |
| Esol log s | -6.08 |
| Esol solubility (mg/ml) | 0.000266 |
| Esol solubility (mol/l) | 0.00000084 |
| Esol class | Poorly sol |
| Ali log s | -8.1 |
| Ali solubility (mg/ml) | 0.00000251 |
| Ali solubility (mol/l) | 7.93E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.79 |
| Silicos-it solubility (mg/ml) | 0.000512 |
| Silicos-it solubility (mol/l) | 0.00000162 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.96 |
| 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 | 2 |
| Synthetic accessibility | 3.14 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.772 |
| Logd | 5.139 |
| Logp | 7.157 |
| F (20%) | 0.998 |
| F (30%) | 0.998 |
| Mdck | 2.17E-05 |
| Ppb | 0.9978 |
| Vdss | 4.429 |
| Fu | 0.0093 |
| Cyp1a2-inh | 0.933 |
| Cyp1a2-sub | 0.261 |
| Cyp2c19-inh | 0.859 |
| Cyp2c19-sub | 0.157 |
| Cl | 8.484 |
| T12 | 0.404 |
| H-ht | 0.421 |
| Dili | 0.02 |
| Roa | 0.021 |
| Fdamdd | 0.269 |
| Skinsen | 0.95 |
| Ec | 0.035 |
| Ei | 0.935 |
| Respiratory | 0.302 |
| Bcf | 2.38 |
| Igc50 | 5.172 |
| Lc50 | 6.433 |
| Lc50dm | 6.325 |
| Nr-ar | 0.01 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.78 |
| Nr-aromatase | 0.696 |
| Nr-er | 0.733 |
| Nr-er-lbd | 0.621 |
| Nr-ppar-gamma | 0.867 |
| Sr-are | 0.8 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.799 |
| Sr-mmp | 0.966 |
| Sr-p53 | 0.719 |
| Vol | 367.614 |
| Dense | 0.86 |
| Flex | 1.125 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.429 |
| Synth | 2.648 |
| Fsp3 | 0.524 |
| Mce-18 | 9 |
| Natural product-likeness | 1.881 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |