| General Information | |
|---|---|
| ZINC ID | ZINC000036294645 |
| Molecular Weight (Da) | 317 |
| SMILES | CCCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1 |
| Molecular Formula | C22O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.19 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 23 |
| LogP | 6.922 |
| Activity (Ki) in nM | 154.882 |
| 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 | 0.96035242 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.73 |
| Ilogp | 4.39 |
| Xlogp3 | 7.54 |
| Wlogp | 6.34 |
| Mlogp | 5.1 |
| Silicos-it log p | 6.3 |
| Consensus log p | 5.93 |
| Esol log s | -6.22 |
| Esol solubility (mg/ml) | 0.000192 |
| Esol solubility (mol/l) | 0.0000006 |
| Esol class | Poorly sol |
| Ali log s | -7.8 |
| Ali solubility (mg/ml) | 0.00000501 |
| Ali solubility (mol/l) | 1.58E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.65 |
| Silicos-it solubility (mg/ml) | 0.0000712 |
| Silicos-it solubility (mol/l) | 0.00000022 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -2.88 |
| 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 | 3.17 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.087 |
| Logd | 5.13 |
| Logp | 7.621 |
| F (20%) | 0.724 |
| F (30%) | 0.954 |
| Mdck | 1.02E-05 |
| Ppb | 0.9869 |
| Vdss | 1.478 |
| Fu | 0.0158 |
| Cyp1a2-inh | 0.228 |
| Cyp1a2-sub | 0.7 |
| Cyp2c19-inh | 0.553 |
| Cyp2c19-sub | 0.393 |
| Cl | 4.079 |
| T12 | 0.03 |
| H-ht | 0.101 |
| Dili | 0.038 |
| Roa | 0.053 |
| Fdamdd | 0.943 |
| Skinsen | 0.953 |
| Ec | 0.837 |
| Ei | 0.984 |
| Respiratory | 0.163 |
| Bcf | 2.746 |
| Igc50 | 5.487 |
| Lc50 | 6.706 |
| Lc50dm | 5.916 |
| Nr-ar | 0.316 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.179 |
| Nr-er | 0.316 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.322 |
| Sr-are | 0.275 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.075 |
| Sr-mmp | 0.469 |
| Sr-p53 | 0.031 |
| Vol | 372.836 |
| Dense | 0.848 |
| Flex | 0.667 |
| 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 | 0.554 |
| Synth | 2.937 |
| Fsp3 | 0.727 |
| Mce-18 | 43.105 |
| Natural product-likeness | 0.613 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |