| General Information | |
|---|---|
| ZINC ID | ZINC000036294912 |
| Molecular Weight (Da) | 342 |
| SMILES | CCCCCCCC/C=CCCCCCCCC(=O)NOCCO |
| Molecular Formula | C20N1O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.033 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 24 |
| LogP | 5.746 |
| Activity (Ki) in nM | 3801.894 |
| Polar Surface Area (PSA) | 58.56 |
| 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 | 0.63892936 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.85 |
| Ilogp | 3.56 |
| Xlogp3 | 6.38 |
| Wlogp | 5.06 |
| Mlogp | 3.7 |
| Silicos-it log p | 5.68 |
| Consensus log p | 4.88 |
| Esol log s | -4.72 |
| Esol solubility (mg/ml) | 6.46E-03 |
| Esol solubility (mol/l) | 1.89E-05 |
| Esol class | Moderately |
| Ali log s | -7.4 |
| Ali solubility (mg/ml) | 1.36E-05 |
| Ali solubility (mol/l) | 3.97E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.97 |
| Silicos-it solubility (mg/ml) | 3.69E-04 |
| Silicos-it solubility (mol/l) | 1.08E-06 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.85 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 4.09 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.547 |
| Logd | 3.902 |
| Logp | 4.802 |
| F (20%) | 0.852 |
| F (30%) | 0.988 |
| Mdck | 3.47E-05 |
| Ppb | 0.9819 |
| Vdss | 0.788 |
| Fu | 0.0103 |
| Cyp1a2-inh | 0.242 |
| Cyp1a2-sub | 0.195 |
| Cyp2c19-inh | 0.415 |
| Cyp2c19-sub | 0.07 |
| Cl | 7.912 |
| T12 | 0.806 |
| H-ht | 0.076 |
| Dili | 0.019 |
| Roa | 0.063 |
| Fdamdd | 0.011 |
| Skinsen | 0.949 |
| Ec | 0.017 |
| Ei | 0.647 |
| Respiratory | 0.08 |
| Bcf | 1.096 |
| Igc50 | 5.184 |
| Lc50 | 3.969 |
| Lc50dm | 4.454 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.053 |
| Nr-aromatase | 0.425 |
| Nr-er | 0.316 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.395 |
| Sr-are | 0.315 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.837 |
| Sr-mmp | 0.622 |
| Sr-p53 | 0.914 |
| Vol | 386.571 |
| Dense | 0.883 |
| Flex | 2 |
| Nstereo | 9.5 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 1 |
| Synth | 0.208 |
| Fsp3 | 2.436 |
| Mce-18 | 0.85 |
| Natural product-likeness | 0 |
| Alarm nmr | 0.381 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Rejected |