| General Information | |
|---|---|
| ZINC ID | ZINC000001530832 |
| Molecular Weight (Da) | 314 |
| SMILES | C=C(C)[C@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O |
| Molecular Formula | C21O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 97.957 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 23 |
| LogP | 6.563 |
| Activity (Ki) in nM | 1258.93 |
| Polar Surface Area (PSA) | 40.46 |
| 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 | 1.03224682 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.52 |
| Ilogp | 3.86 |
| Xlogp3 | 6.52 |
| Wlogp | 5.85 |
| Mlogp | 4.31 |
| Silicos-it log p | 5.42 |
| Consensus log p | 5.19 |
| Esol log s | -5.69 |
| Esol solubility (mg/ml) | 0.000636 |
| Esol solubility (mol/l) | 0.00000202 |
| Esol class | Moderately |
| Ali log s | -7.17 |
| Ali solubility (mg/ml) | 0.0000214 |
| Ali solubility (mol/l) | 6.81E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.41 |
| Silicos-it solubility (mg/ml) | 0.00121 |
| Silicos-it solubility (mol/l) | 0.00000386 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.59 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 1 |
| Synthetic accessibility | 4.05 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.166 |
| Logd | 4.405 |
| Logp | 6.896 |
| F (20%) | 1 |
| F (30%) | 0.997 |
| Mdck | - |
| Ppb | 98.26% |
| Vdss | 8.364 |
| Fu | 1.54% |
| Cyp1a2-inh | 0.923 |
| Cyp1a2-sub | 0.915 |
| Cyp2c19-inh | 0.954 |
| Cyp2c19-sub | 0.782 |
| Cl | 7.401 |
| T12 | 0.067 |
| H-ht | 0.391 |
| Dili | 0.209 |
| Roa | 0.622 |
| Fdamdd | 0.938 |
| Skinsen | 0.936 |
| Ec | 0.018 |
| Ei | 0.857 |
| Respiratory | 0.897 |
| Bcf | 2.139 |
| Igc50 | 4.969 |
| Lc50 | 6.247 |
| Lc50dm | 6.917 |
| Nr-ar | 0.61 |
| Nr-ar-lbd | 0.068 |
| Nr-ahr | 0.335 |
| Nr-aromatase | 0.273 |
| Nr-er | 0.707 |
| Nr-er-lbd | 0.88 |
| Nr-ppar-gamma | 0.549 |
| Sr-are | 0.691 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.597 |
| Sr-mmp | 0.973 |
| Sr-p53 | 0.28 |
| Vol | 359.057 |
| Dense | 0.875 |
| Flex | 0.462 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.511 |
| Synth | 3.461 |
| Fsp3 | 0.524 |
| Mce-18 | 45.5 |
| Natural product-likeness | 1.985 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |