| General Information | |
|---|---|
| ZINC ID | ZINC000029124238 |
| Molecular Weight (Da) | 303 |
| SMILES | CCCCCCC(C)(C)c1ccc([C@@H]2CCC[C@@H](O)C2)cc1 |
| Molecular Formula | C21O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 95.589 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 22 |
| LogP | 6.466 |
| Activity (Ki) in nM | 177.828 |
| 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 | 1.00219774 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.71 |
| Ilogp | 4.14 |
| Xlogp3 | 7.04 |
| Wlogp | 5.95 |
| Mlogp | 4.88 |
| Silicos-it log p | 5.9 |
| Consensus log p | 5.58 |
| Esol log s | -5.89 |
| Esol solubility (mg/ml) | 0.000389 |
| Esol solubility (mol/l) | 0.00000129 |
| Esol class | Moderately |
| Ali log s | -7.28 |
| Ali solubility (mg/ml) | 0.0000158 |
| Ali solubility (mol/l) | 5.23E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.25 |
| Silicos-it solubility (mg/ml) | 0.00017 |
| Silicos-it solubility (mol/l) | 0.00000056 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.15 |
| 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 | 1 |
| Synthetic accessibility | 3.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.006 |
| Logd | 5.054 |
| Logp | 7.196 |
| F (20%) | 0.678 |
| F (30%) | 0.95 |
| Mdck | 1.09E-05 |
| Ppb | 0.9841 |
| Vdss | 1.482 |
| Fu | 0.0163 |
| Cyp1a2-inh | 0.289 |
| Cyp1a2-sub | 0.784 |
| Cyp2c19-inh | 0.607 |
| Cyp2c19-sub | 0.49 |
| Cl | 4.149 |
| T12 | 0.037 |
| H-ht | 0.107 |
| Dili | 0.036 |
| Roa | 0.057 |
| Fdamdd | 0.945 |
| Skinsen | 0.95 |
| Ec | 0.822 |
| Ei | 0.984 |
| Respiratory | 0.179 |
| Bcf | 2.897 |
| Igc50 | 5.377 |
| Lc50 | 6.624 |
| Lc50dm | 5.813 |
| Nr-ar | 0.347 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.155 |
| Nr-er | 0.293 |
| Nr-er-lbd | 0.03 |
| Nr-ppar-gamma | 0.269 |
| Sr-are | 0.24 |
| Sr-atad5 | 0.002 |
| Sr-hse | 0.075 |
| Sr-mmp | 0.523 |
| Sr-p53 | 0.031 |
| Vol | 355.54 |
| Dense | 0.85 |
| Flex | 0.583 |
| 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 | 0.617 |
| Synth | 2.93 |
| Fsp3 | 0.714 |
| Mce-18 | 43.333 |
| Natural product-likeness | 0.641 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |