| General Information | |
|---|---|
| ZINC ID | ZINC000002008249 |
| Molecular Weight (Da) | 415 |
| SMILES | CCCCCCC(C)(C)c1cc(OC)c([C@@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1 |
| Molecular Formula | C27O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 125.738 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 30 |
| LogP | 6.715 |
| Activity (Ki) in nM | 85.114 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.9581772 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.7 |
| Ilogp | 4.65 |
| Xlogp3 | 7.37 |
| Wlogp | 6.63 |
| Mlogp | 4.77 |
| Silicos-it log p | 6.96 |
| Consensus log p | 6.08 |
| Esol log s | -6.54 |
| Esol solubility (mg/ml) | 1.19E-04 |
| Esol solubility (mol/l) | 2.87E-07 |
| Esol class | Poorly sol |
| Ali log s | -8.01 |
| Ali solubility (mg/ml) | 4.04E-06 |
| Ali solubility (mol/l) | 9.74E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.39 |
| Silicos-it solubility (mg/ml) | 1.70E-05 |
| Silicos-it solubility (mol/l) | 4.10E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.6 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3 |
| Synthetic accessibility | 5.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.839 |
| Logd | 5.002 |
| Logp | 7.96 |
| F (20%) | 1 |
| F (30%) | 0.991 |
| Mdck | 1.03E-05 |
| Ppb | 0.9621 |
| Vdss | 4.907 |
| Fu | 0.0256 |
| Cyp1a2-inh | 0.092 |
| Cyp1a2-sub | 0.885 |
| Cyp2c19-inh | 0.701 |
| Cyp2c19-sub | 0.914 |
| Cl | 7.556 |
| T12 | 0.037 |
| H-ht | 0.101 |
| Dili | 0.485 |
| Roa | 0.839 |
| Fdamdd | 0.973 |
| Skinsen | 0.351 |
| Ec | 0.011 |
| Ei | 0.339 |
| Respiratory | 0.94 |
| Bcf | 2.858 |
| Igc50 | 5.346 |
| Lc50 | 7.287 |
| Lc50dm | 6.82 |
| Nr-ar | 0.497 |
| Nr-ar-lbd | 0.024 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.387 |
| Nr-er | 0.316 |
| Nr-er-lbd | 0.613 |
| Nr-ppar-gamma | 0.026 |
| Sr-are | 0.345 |
| Sr-atad5 | 0.008 |
| Sr-hse | 0.026 |
| Sr-mmp | 0.816 |
| Sr-p53 | 0.032 |
| Vol | 465.704 |
| Dense | 0.89 |
| Flex | 14 |
| Nstereo | 0.714 |
| Nongenotoxic carcinogenicity | 3 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.345 |
| Fsp3 | 4.543 |
| Mce-18 | 0.704 |
| Natural product-likeness | 74 |
| Alarm nmr | 1.339 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |