| General Information | |
|---|---|
| ZINC ID | ZINC000003799010 |
| Molecular Weight (Da) | 387 |
| SMILES | CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(CO)C[C@H]21 |
| Molecular Formula | C25O3 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.446 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 28 |
| LogP | 6.364 |
| Activity (Ki) in nM | 0.6026 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 0.854 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 4.4 |
| Xlogp3 | 7.44 |
| Wlogp | 6.22 |
| Mlogp | 4.37 |
| Silicos-it log p | 6.09 |
| Consensus log p | 5.7 |
| Esol log s | -6.62 |
| Esol solubility (mg/ml) | 0.0000926 |
| Esol solubility (mol/l) | 0.00000024 |
| Esol class | Poorly sol |
| Ali log s | -8.32 |
| Ali solubility (mg/ml) | 0.00000187 |
| Ali solubility (mol/l) | 4.84E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.55 |
| Silicos-it solubility (mg/ml) | 0.000108 |
| Silicos-it solubility (mol/l) | 0.00000028 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.38 |
| 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 | 4.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.434 |
| Logd | 4.886 |
| Logp | 7.994 |
| F (20%) | 1 |
| F (30%) | 0.997 |
| Mdck | - |
| Ppb | 99.01% |
| Vdss | 7.526 |
| Fu | 2.31% |
| Cyp1a2-inh | 0.153 |
| Cyp1a2-sub | 0.697 |
| Cyp2c19-inh | 0.582 |
| Cyp2c19-sub | 0.58 |
| Cl | 4.8 |
| T12 | 0.062 |
| H-ht | 0.427 |
| Dili | 0.055 |
| Roa | 0.165 |
| Fdamdd | 0.914 |
| Skinsen | 0.768 |
| Ec | 0.004 |
| Ei | 0.663 |
| Respiratory | 0.957 |
| Bcf | 2.511 |
| Igc50 | 5.147 |
| Lc50 | 5.949 |
| Lc50dm | 5.766 |
| Nr-ar | 0.024 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.024 |
| Nr-aromatase | 0.793 |
| Nr-er | 0.315 |
| Nr-er-lbd | 0.872 |
| Nr-ppar-gamma | 0.133 |
| Sr-are | 0.645 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.207 |
| Sr-mmp | 0.974 |
| Sr-p53 | 0.137 |
| Vol | 431.112 |
| Dense | 0.896 |
| Flex | 0.438 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.432 |
| Synth | 3.774 |
| Fsp3 | 0.68 |
| Mce-18 | 71.238 |
| Natural product-likeness | 1.93 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |