| General Information | |
|---|---|
| ZINC ID | ZINC000036294651 |
| Molecular Weight (Da) | 331 |
| SMILES | CCCCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1 |
| Molecular Formula | C23O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 104.791 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 24 |
| LogP | 7.378 |
| Activity (Ki) in nM | 1122.018 |
| Polar Surface Area (PSA) | 20.23 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.94990313 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.74 |
| Ilogp | 4.64 |
| Xlogp3 | 8.52 |
| Wlogp | 6.73 |
| Mlogp | 5.31 |
| Silicos-it log p | 6.7 |
| Consensus log p | 6.38 |
| Esol log s | -6.85 |
| Esol solubility (mg/ml) | 0.0000469 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -8.82 |
| Ali solubility (mg/ml) | 0.0000005 |
| Ali solubility (mol/l) | 1.52E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.04 |
| Silicos-it solubility (mg/ml) | 0.0000299 |
| Silicos-it solubility (mol/l) | 9.04E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.27 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.066 |
| Logd | 5.103 |
| Logp | 8.096 |
| F (20%) | 0.99 |
| F (30%) | 0.993 |
| Mdck | 1.05E-05 |
| Ppb | 0.9824 |
| Vdss | 1.906 |
| Fu | 0.0151 |
| Cyp1a2-inh | 0.203 |
| Cyp1a2-sub | 0.68 |
| Cyp2c19-inh | 0.461 |
| Cyp2c19-sub | 0.339 |
| Cl | 5.537 |
| T12 | 0.018 |
| H-ht | 0.119 |
| Dili | 0.056 |
| Roa | 0.083 |
| Fdamdd | 0.948 |
| Skinsen | 0.954 |
| Ec | 0.897 |
| Ei | 0.982 |
| Respiratory | 0.189 |
| Bcf | 2.489 |
| Igc50 | 5.547 |
| Lc50 | 6.427 |
| Lc50dm | 5.963 |
| Nr-ar | 0.156 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.138 |
| Nr-er | 0.386 |
| Nr-er-lbd | 0.167 |
| Nr-ppar-gamma | 0.691 |
| Sr-are | 0.283 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.122 |
| Sr-mmp | 0.581 |
| Sr-p53 | 0.041 |
| Vol | 390.132 |
| Dense | 0.847 |
| Flex | 0.75 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 0 |
| Qed | 0.497 |
| Synth | 2.947 |
| Fsp3 | 0.739 |
| Mce-18 | 42.9 |
| Natural product-likeness | 0.588 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |