| General Information | |
|---|---|
| ZINC ID | ZINC000013681079 |
| Molecular Weight (Da) | 319 |
| SMILES | CCCCCc1cc(O)c([C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c(O)c1 |
| Molecular Formula | C21O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.33 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 23 |
| LogP | 7.009 |
| Activity (Ki) in nM | 144.544 |
| 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 | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.7657302 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 3.72 |
| Xlogp3 | 7.47 |
| Wlogp | 6.01 |
| Mlogp | 4.48 |
| Silicos-it log p | 5.42 |
| Consensus log p | 5.42 |
| Esol log s | -6.32 |
| Esol solubility (mg/ml) | 0.000153 |
| Esol solubility (mol/l) | 0.00000048 |
| Esol class | Poorly sol |
| Ali log s | -8.15 |
| Ali solubility (mg/ml) | 0.00000224 |
| Ali solubility (mol/l) | 7.04E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.42 |
| Silicos-it solubility (mg/ml) | 0.00121 |
| Silicos-it solubility (mol/l) | 0.00000381 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.94 |
| 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 | 1 |
| Synthetic accessibility | 3.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.874 |
| Logd | 5.588 |
| Logp | 6.859 |
| F (20%) | 0.999 |
| F (30%) | 0.997 |
| Mdck | - |
| Ppb | 99.21% |
| Vdss | 3.659 |
| Fu | 1.76% |
| Cyp1a2-inh | 0.393 |
| Cyp1a2-sub | 0.787 |
| Cyp2c19-inh | 0.849 |
| Cyp2c19-sub | 0.859 |
| Cl | 8.297 |
| T12 | 0.198 |
| H-ht | 0.057 |
| Dili | 0.464 |
| Roa | 0.098 |
| Fdamdd | 0.583 |
| Skinsen | 0.952 |
| Ec | 0.403 |
| Ei | 0.887 |
| Respiratory | 0.904 |
| Bcf | 2.155 |
| Igc50 | 5.112 |
| Lc50 | 5.669 |
| Lc50dm | 5.467 |
| Nr-ar | 0.065 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.412 |
| Nr-aromatase | 0.204 |
| Nr-er | 0.79 |
| Nr-er-lbd | 0.907 |
| Nr-ppar-gamma | 0.556 |
| Sr-are | 0.781 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.836 |
| Sr-mmp | 0.984 |
| Sr-p53 | 0.54 |
| Vol | 364.33 |
| Dense | 0.874 |
| Flex | 0.5 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.631 |
| Synth | 3.433 |
| Fsp3 | 0.714 |
| Mce-18 | 46.667 |
| Natural product-likeness | 1.333 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |