| General Information | |
|---|---|
| ZINC ID | ZINC000029124418 |
| Molecular Weight (Da) | 274 |
| SMILES | CCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)cc1 |
| Molecular Formula | C19O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.387 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 20 |
| LogP | 5.553 |
| Activity (Ki) in nM | 645.654 |
| 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 | |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.02101004 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.68 |
| Ilogp | 3.74 |
| Xlogp3 | 5.79 |
| Wlogp | 5.17 |
| Mlogp | 4.43 |
| Silicos-it log p | 5.11 |
| Consensus log p | 4.85 |
| Esol log s | -5.08 |
| Esol solubility (mg/ml) | 2.28E-03 |
| Esol solubility (mol/l) | 8.29E-06 |
| Esol class | Moderately |
| Ali log s | -5.98 |
| Ali solubility (mg/ml) | 2.85E-04 |
| Ali solubility (mol/l) | 1.04E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -5.45 |
| Silicos-it solubility (mg/ml) | 9.69E-04 |
| Silicos-it solubility (mol/l) | 3.53E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.86 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 2.83 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.724 |
| Logd | 4.764 |
| Logp | 6.429 |
| F (20%) | 0.98 |
| F (30%) | 0.987 |
| Mdck | 1.52E-05 |
| Ppb | 0.9729 |
| Vdss | 1.658 |
| Fu | 0.0234 |
| Cyp1a2-inh | 0.455 |
| Cyp1a2-sub | 0.905 |
| Cyp2c19-inh | 0.661 |
| Cyp2c19-sub | 0.709 |
| Cl | 6.618 |
| T12 | 0.041 |
| H-ht | 0.163 |
| Dili | 0.042 |
| Roa | 0.112 |
| Fdamdd | 0.954 |
| Skinsen | 0.934 |
| Ec | 0.855 |
| Ei | 0.982 |
| Respiratory | 0.269 |
| Bcf | 2.9 |
| Igc50 | 5.118 |
| Lc50 | 5.941 |
| Lc50dm | 5.557 |
| Nr-ar | 0.265 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.002 |
| Nr-aromatase | 0.057 |
| Nr-er | 0.368 |
| Nr-er-lbd | 0.15 |
| Nr-ppar-gamma | 0.468 |
| Sr-are | 0.161 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.117 |
| Sr-mmp | 0.738 |
| Sr-p53 | 0.035 |
| Vol | 320.948 |
| Dense | 0.854 |
| Flex | 12 |
| Nstereo | 0.417 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0 |
| Synth | 0.785 |
| Fsp3 | 2.934 |
| Mce-18 | 0.684 |
| Natural product-likeness | 43.875 |
| Alarm nmr | 0.485 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |