| General Information | |
|---|---|
| ZINC ID | ZINC000006273129 |
| Molecular Weight (Da) | 313 |
| SMILES | CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 |
| Molecular Formula | C22O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.174 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 23 |
| LogP | 6.353 |
| Activity (Ki) in nM | 0.023 |
| Polar Surface Area (PSA) | 9.23 |
| 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 | 0.919 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.64 |
| Ilogp | 4.23 |
| Xlogp3 | 8.69 |
| Wlogp | 6.38 |
| Mlogp | 5.27 |
| Silicos-it log p | 5.96 |
| Consensus log p | 6.1 |
| Esol log s | -7.25 |
| Esol solubility (mg/ml) | 0.0000177 |
| Esol solubility (mol/l) | 5.66E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.76 |
| Ali solubility (mg/ml) | 0.00000054 |
| Ali solubility (mol/l) | 1.73E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.52 |
| Silicos-it solubility (mg/ml) | 0.0000944 |
| Silicos-it solubility (mol/l) | 0.0000003 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.04 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 4.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.452 |
| Logd | 5.966 |
| Logp | 8.373 |
| F (20%) | 0.982 |
| F (30%) | 0.964 |
| Mdck | 1.01E-05 |
| Ppb | 1 |
| Vdss | 4.838 |
| Fu | 0.037 |
| Cyp1a2-inh | 0.148 |
| Cyp1a2-sub | 0.799 |
| Cyp2c19-inh | 0.652 |
| Cyp2c19-sub | 0.894 |
| Cl | 4.08 |
| T12 | 0.04 |
| H-ht | 0.921 |
| Dili | 0.085 |
| Roa | 0.104 |
| Fdamdd | 0.849 |
| Skinsen | 0.231 |
| Ec | 0.009 |
| Ei | 0.357 |
| Respiratory | 0.056 |
| Bcf | 3.431 |
| Igc50 | 5.042 |
| Lc50 | 6.132 |
| Lc50dm | 6.435 |
| Nr-ar | 0.078 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.025 |
| Nr-aromatase | 0.668 |
| Nr-er | 0.239 |
| Nr-er-lbd | 0.268 |
| Nr-ppar-gamma | 0.011 |
| Sr-are | 0.35 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.05 |
| Sr-mmp | 0.812 |
| Sr-p53 | 0.082 |
| Vol | 361.643 |
| Dense | 0.863 |
| Flex | 0.188 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.589 |
| Synth | 3.581 |
| Fsp3 | 0.636 |
| Mce-18 | 68.833 |
| Natural product-likeness | 1.415 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |