| General Information | |
|---|---|
| ZINC ID | ZINC000013475550 |
| Molecular Weight (Da) | 395 |
| SMILES | CCCCC[C@H](O)/C=C/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](O)CO |
| Molecular Formula | C23O5 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.493 |
| HBA | 5 |
| HBD | 3 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 28 |
| LogP | 4.513 |
| Activity (Ki) in nM | 549.541 |
| Polar Surface Area (PSA) | 86.99 |
| 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 | 0.82419079 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.49 |
| Xlogp3 | 5.69 |
| Wlogp | 4 |
| Mlogp | 2.67 |
| Silicos-it log p | 6.07 |
| Consensus log p | 4.68 |
| Esol log s | -4.96 |
| Esol solubility (mg/ml) | 4.79E-03 |
| Esol solubility (mol/l) | 1.09E-05 |
| Esol class | Moderately |
| Ali log s | -7.54 |
| Ali solubility (mg/ml) | 1.28E-05 |
| Ali solubility (mol/l) | 2.92E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.21 |
| Silicos-it solubility (mg/ml) | 2.68E-05 |
| Silicos-it solubility (mol/l) | 6.12E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.93 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.807 |
| Logd | 2.383 |
| Logp | 2.357 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 0.00015539 |
| Ppb | 0.942 |
| Vdss | 0.574 |
| Fu | 0.057 |
| Cyp1a2-inh | 0.236 |
| Cyp1a2-sub | 0.134 |
| Cyp2c19-inh | 0.18 |
| Cyp2c19-sub | 0.534 |
| Cl | 7.668 |
| T12 | 0.958 |
| H-ht | 0.324 |
| Dili | 0.014 |
| Roa | 0.009 |
| Fdamdd | 0.941 |
| Skinsen | 0.941 |
| Ec | 0.005 |
| Ei | 0.031 |
| Respiratory | 0.881 |
| Bcf | 0.852 |
| Igc50 | 4.455 |
| Lc50 | 3.572 |
| Lc50dm | 3.948 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.007 |
| Nr-aromatase | 0.007 |
| Nr-er | 0.06 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.297 |
| Sr-are | 0.918 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.039 |
| Sr-mmp | 0.018 |
| Sr-p53 | 0.123 |
| Vol | 437.133 |
| Dense | 0.902 |
| Flex | 5 |
| Nstereo | 3.6 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.15 |
| Fsp3 | 3.735 |
| Mce-18 | 0.609 |
| Natural product-likeness | 3 |
| Alarm nmr | 1.835 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |