| General Information | |
|---|---|
| ZINC ID | ZINC000101389812 |
| Molecular Weight (Da) | 314 |
| SMILES | CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(O)C[C@@H]21 |
| Molecular Formula | C21O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 96.651 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 23 |
| LogP | 5.209 |
| Activity (Ki) in nM | 20.417 |
| 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 | 0.74539119 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.62 |
| Ilogp | 3.73 |
| Xlogp3 | 5.87 |
| Wlogp | 5.87 |
| Mlogp | 4.13 |
| Silicos-it log p | 4.95 |
| Consensus log p | 4.91 |
| Esol log s | -5.48 |
| Esol solubility (mg/ml) | 1.03E-03 |
| Esol solubility (mol/l) | 3.29E-06 |
| Esol class | Moderately |
| Ali log s | -6.26 |
| Ali solubility (mg/ml) | 1.72E-04 |
| Ali solubility (mol/l) | 5.48E-07 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.56 |
| Silicos-it solubility (mg/ml) | 8.72E-04 |
| Silicos-it solubility (mol/l) | 2.77E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.05 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 4.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.28 |
| Logd | 5.311 |
| Logp | 6.366 |
| F (20%) | 0.966 |
| F (30%) | 0.992 |
| Mdck | 1.35E-05 |
| Ppb | 0.9819 |
| Vdss | 1.659 |
| Fu | 0.0316 |
| Cyp1a2-inh | 0.169 |
| Cyp1a2-sub | 0.925 |
| Cyp2c19-inh | 0.606 |
| Cyp2c19-sub | 0.932 |
| Cl | 4.063 |
| T12 | 0.135 |
| H-ht | 0.826 |
| Dili | 0.158 |
| Roa | 0.182 |
| Fdamdd | 0.845 |
| Skinsen | 0.072 |
| Ec | 0.005 |
| Ei | 0.127 |
| Respiratory | 0.949 |
| Bcf | 2.742 |
| Igc50 | 4.796 |
| Lc50 | 5.482 |
| Lc50dm | 5.668 |
| Nr-ar | 0.186 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.206 |
| Nr-aromatase | 0.723 |
| Nr-er | 0.411 |
| Nr-er-lbd | 0.106 |
| Nr-ppar-gamma | 0.825 |
| Sr-are | 0.298 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.04 |
| Sr-mmp | 0.881 |
| Sr-p53 | 0.592 |
| Vol | 353.137 |
| Dense | 0.89 |
| Flex | 17 |
| Nstereo | 0.176 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0 |
| Synth | 0.748 |
| Fsp3 | 3.518 |
| Mce-18 | 0.667 |
| Natural product-likeness | 70.2 |
| Alarm nmr | 1.344 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |