| General Information | |
|---|---|
| ZINC ID | ZINC000013758800 |
| Molecular Weight (Da) | 357 |
| SMILES | CCCCCC#Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21 |
| Molecular Formula | C23O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 98.817 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 26 |
| LogP | 5.766 |
| Activity (Ki) in nM | 61.66 |
| Polar Surface Area (PSA) | 49.69 |
| 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 | 0.685 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.65 |
| Ilogp | 4.31 |
| Xlogp3 | 5.47 |
| Wlogp | 5.07 |
| Mlogp | 3.95 |
| Silicos-it log p | 5.28 |
| Consensus log p | 4.82 |
| Esol log s | -5.4 |
| Esol solubility (mg/ml) | 0.00141 |
| Esol solubility (mol/l) | 0.00000395 |
| Esol class | Moderately |
| Ali log s | -6.27 |
| Ali solubility (mg/ml) | 0.000191 |
| Ali solubility (mol/l) | 0.00000053 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.45 |
| Silicos-it solubility (mg/ml) | 0.00127 |
| Silicos-it solubility (mol/l) | 0.00000356 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.59 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.81 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.261 |
| Logd | 5.001 |
| Logp | 6.912 |
| F (20%) | 0.151 |
| F (30%) | 0.084 |
| Mdck | 1.85E-05 |
| Ppb | 0.9951 |
| Vdss | 3.334 |
| Fu | 0.0076 |
| Cyp1a2-inh | 0.313 |
| Cyp1a2-sub | 0.884 |
| Cyp2c19-inh | 0.802 |
| Cyp2c19-sub | 0.654 |
| Cl | 4.395 |
| T12 | 0.125 |
| H-ht | 0.895 |
| Dili | 0.865 |
| Roa | 0.054 |
| Fdamdd | 0.926 |
| Skinsen | 0.82 |
| Ec | 0.028 |
| Ei | 0.453 |
| Respiratory | 0.818 |
| Bcf | 2.736 |
| Igc50 | 5.338 |
| Lc50 | 6.176 |
| Lc50dm | 5.905 |
| Nr-ar | 0.209 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.679 |
| Nr-aromatase | 0.849 |
| Nr-er | 0.167 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.248 |
| Sr-are | 0.519 |
| Sr-atad5 | 0.011 |
| Sr-hse | 0.542 |
| Sr-mmp | 0.932 |
| Sr-p53 | 0.875 |
| Vol | 393.883 |
| Dense | 0.904 |
| Flex | 0.235 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 4 |
| Qed | 0.59 |
| Synth | 3.854 |
| Fsp3 | 0.652 |
| Mce-18 | 64 |
| Natural product-likeness | 1.955 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |