| General Information | |
|---|---|
| ZINC ID | CP55940 |
| Molecular Weight (Da) | 376 |
| SMILES | CCCCCCC(c1ccc(c(c1)O)[C@@H]1C[C@H](O)CC[C@H]1CCCO)(C)C |
| Molecular Formula | C24H40O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.4 |
| HBA | 3 |
| HBD | 3 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 27 |
| LogP | 5.66 |
| Activity (Ki) in nM | 1.7783 |
| Polar Surface Area (PSA) | 60.69 |
| 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 | 0.91983676 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 6 |
| Fraction csp3 | 0.75 |
| Ilogp | 3.97 |
| Xlogp3 | 6.13 |
| Wlogp | 5.66 |
| Mlogp | 3.98 |
| Silicos-it log p | 5.76 |
| Consensus log p | 5.1 |
| Esol log s | -5.54 |
| Esol solubility (mg/ml) | 0.00108 |
| Esol solubility (mol/l) | 0.00000288 |
| Esol class | Moderately |
| Ali log s | -7.19 |
| Ali solubility (mg/ml) | 0.0000245 |
| Ali solubility (mol/l) | 0.00000006 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.04 |
| Silicos-it solubility (mg/ml) | 0.000346 |
| Silicos-it solubility (mol/l) | 0.00000091 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.24 |
| Lipinski number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 4.04 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.584 |
| Logd | 4.635 |
| Logp | 6.434 |
| F (20%) | 0.961 |
| F (30%) | 0.666 |
| Mdck | - |
| Ppb | 97.97% |
| Vdss | 1.464 |
| Fu | 1.84% |
| Cyp1a2-inh | 0.24 |
| Cyp1a2-sub | 0.872 |
| Cyp2c19-inh | 0.555 |
| Cyp2c19-sub | 0.622 |
| Cl | 7.174 |
| T12 | 0.141 |
| H-ht | 0.177 |
| Dili | 0.028 |
| Roa | 0.106 |
| Fdamdd | 0.918 |
| Skinsen | 0.944 |
| Ec | 0.183 |
| Ei | 0.962 |
| Respiratory | 0.561 |
| Bcf | 1.956 |
| Igc50 | 5.359 |
| Lc50 | 6.058 |
| Lc50dm | 5.59 |
| Nr-ar | 0.278 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.041 |
| Nr-aromatase | 0.825 |
| Nr-er | 0.272 |
| Nr-er-lbd | 0.044 |
| Nr-ppar-gamma | 0.174 |
| Sr-are | 0.676 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.785 |
| Sr-mmp | 0.965 |
| Sr-p53 | 0.841 |
| Vol | 425.008 |
| Dense | 0.885 |
| Flex | 0.833 |
| Nstereo | 3 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.462 |
| Synth | 3.593 |
| Fsp3 | 0.75 |
| Mce-18 | 49.286 |
| Natural product-likeness | 1.505 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |