| General Information | |
|---|---|
| ZINC ID | ZINC000013681083 |
| Molecular Weight (Da) | 375 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c([C@@H]2C[C@@H](C)CC[C@H]2C(C)C)c(O)c1 |
| Molecular Formula | C25O2 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.556 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 27 |
| LogP | 8.379 |
| Activity (Ki) in nM | 16.9824 |
| 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 | 0.929 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.76 |
| Ilogp | 4.78 |
| Xlogp3 | 9.42 |
| Wlogp | 7.52 |
| Mlogp | 5.34 |
| Silicos-it log p | 6.73 |
| Consensus log p | 6.76 |
| Esol log s | -7.73 |
| Esol solubility (mg/ml) | 0.00000692 |
| Esol solubility (mol/l) | 1.85E-08 |
| Esol class | Poorly sol |
| Ali log s | -10.18 |
| Ali solubility (mg/ml) | 0.00000002 |
| Ali solubility (mol/l) | 6.67E-11 |
| Ali class | Insoluble |
| Silicos-it logsw | -6.61 |
| Silicos-it solubility (mg/ml) | 0.000092 |
| Silicos-it solubility (mol/l) | 0.00000024 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -1.9 |
| 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 | 3 |
| Synthetic accessibility | 4.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.22 |
| Logd | 6.317 |
| Logp | 8.425 |
| F (20%) | 1 |
| F (30%) | 0.999 |
| Mdck | - |
| Ppb | 99.80% |
| Vdss | 5.999 |
| Fu | 2.05% |
| Cyp1a2-inh | 0.132 |
| Cyp1a2-sub | 0.727 |
| Cyp2c19-inh | 0.681 |
| Cyp2c19-sub | 0.895 |
| Cl | 5.569 |
| T12 | 0.06 |
| H-ht | 0.032 |
| Dili | 0.233 |
| Roa | 0.135 |
| Fdamdd | 0.699 |
| Skinsen | 0.951 |
| Ec | 0.702 |
| Ei | 0.937 |
| Respiratory | 0.882 |
| Bcf | 1.726 |
| Igc50 | 5.42 |
| Lc50 | 5.932 |
| Lc50dm | 6.004 |
| Nr-ar | 0.029 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.056 |
| Nr-aromatase | 0.614 |
| Nr-er | 0.843 |
| Nr-er-lbd | 0.961 |
| Nr-ppar-gamma | 0.129 |
| Sr-are | 0.845 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.81 |
| Sr-mmp | 0.993 |
| Sr-p53 | 0.454 |
| Vol | 433.514 |
| Dense | 0.863 |
| Flex | 0.667 |
| 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 | 0.462 |
| Synth | 3.656 |
| Fsp3 | 0.76 |
| Mce-18 | 55.636 |
| Natural product-likeness | 1.096 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |