| General Information | |
|---|---|
| ZINC ID | ZINC000013797909 |
| Molecular Weight (Da) | 345 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCCOCC1CC1 |
| Molecular Formula | C24O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 116.91 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 25 |
| LogP | 7.72 |
| Activity (Ki) in nM | 575.44 |
| Polar Surface Area (PSA) | 9.23 |
| 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 | 1.20214915 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.67 |
| Ilogp | 3.94 |
| Xlogp3 | 3.41 |
| Wlogp | 7.5 |
| Mlogp | 2.24 |
| Silicos-it log p | 4.58 |
| Consensus log p | 3.57 |
| Esol log s | -4.43 |
| Esol solubility (mg/ml) | 0.0146 |
| Esol solubility (mol/l) | 0.0000369 |
| Esol class | Moderately |
| Ali log s | -4.01 |
| Ali solubility (mg/ml) | 0.039 |
| Ali solubility (mol/l) | 0.0000983 |
| Ali class | Moderately |
| Silicos-it logsw | -6.64 |
| Silicos-it solubility (mg/ml) | 0.0000912 |
| Silicos-it solubility (mol/l) | 0.00000023 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.3 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.12 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.736 |
| Logd | 4.172 |
| Logp | 4.428 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 99.86% |
| Vdss | 3.187 |
| Fu | 0.88% |
| Cyp1a2-inh | 0.135 |
| Cyp1a2-sub | 0.764 |
| Cyp2c19-inh | 0.46 |
| Cyp2c19-sub | 0.092 |
| Cl | 3.844 |
| T12 | 0.899 |
| H-ht | 0.551 |
| Dili | 0.006 |
| Roa | 0.009 |
| Fdamdd | 0.241 |
| Skinsen | 0.978 |
| Ec | 0.052 |
| Ei | 0.819 |
| Respiratory | 0.884 |
| Bcf | 1.739 |
| Igc50 | 5.524 |
| Lc50 | 2.31 |
| Lc50dm | 4.575 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.001 |
| Nr-aromatase | 0.635 |
| Nr-er | 0.188 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.105 |
| Sr-are | 0.628 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.974 |
| Sr-mmp | 0.627 |
| Sr-p53 | 0.027 |
| Vol | 413.348 |
| Dense | 0.833 |
| Flex | 2.429 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.195 |
| Synth | 2.861 |
| Fsp3 | 0.667 |
| Mce-18 | 4.6 |
| Natural product-likeness | 0.472 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |