| General Information | |
|---|---|
| ZINC ID | ZINC000004654957 |
| Molecular Weight (Da) | 350 |
| SMILES | CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)NCCO |
| Molecular Formula | C22N1O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.849 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 25 |
| LogP | 5.923 |
| Activity (Ki) in nM | 52.4807 |
| Polar Surface Area (PSA) | 49.33 |
| 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 | 0.734 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.68 |
| Ilogp | 2.91 |
| Xlogp3 | 3.14 |
| Wlogp | 5.46 |
| Mlogp | 3.18 |
| Silicos-it log p | 3.41 |
| Consensus log p | 3.26 |
| Esol log s | -3.83 |
| Esol solubility (mg/ml) | 0.0475 |
| Esol solubility (mol/l) | 0.000147 |
| Esol class | Soluble |
| Ali log s | -3.79 |
| Ali solubility (mg/ml) | 0.0519 |
| Ali solubility (mol/l) | 0.00016 |
| Ali class | Soluble |
| Silicos-it logsw | -5.19 |
| Silicos-it solubility (mg/ml) | 0.00208 |
| Silicos-it solubility (mol/l) | 0.00000644 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.04 |
| 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 | 0 |
| Synthetic accessibility | 3.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.061 |
| Logd | 3.187 |
| Logp | 2.704 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | - |
| Ppb | 97.42% |
| Vdss | 1.289 |
| Fu | 1.74% |
| Cyp1a2-inh | 0.241 |
| Cyp1a2-sub | 0.738 |
| Cyp2c19-inh | 0.37 |
| Cyp2c19-sub | 0.097 |
| Cl | 5.084 |
| T12 | 0.942 |
| H-ht | 0.14 |
| Dili | 0.019 |
| Roa | 0.006 |
| Fdamdd | 0.053 |
| Skinsen | 0.961 |
| Ec | 0.004 |
| Ei | 0.07 |
| Respiratory | 0.855 |
| Bcf | 0.941 |
| Igc50 | 5.02 |
| Lc50 | 2.609 |
| Lc50dm | 4.007 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.004 |
| Nr-aromatase | 0.151 |
| Nr-er | 0.147 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.744 |
| Sr-are | 0.542 |
| Sr-atad5 | 0.005 |
| Sr-hse | 0.92 |
| Sr-mmp | 0.3 |
| Sr-p53 | 0.658 |
| Vol | 407.1 |
| Dense | 0.858 |
| Flex | 4.5 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.27 |
| Synth | 2.602 |
| Fsp3 | 0.682 |
| Mce-18 | 0 |
| Natural product-likeness | 0.601 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |