| General Information | |
|---|---|
| ZINC ID | ZINC000038328949 |
| Molecular Weight (Da) | 289 |
| SMILES | CCCCC/C=CCC/C=C/C=C/C(=O)N1CCCCC1 |
| Molecular Formula | C19N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.965 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 21 |
| LogP | 5.163 |
| Activity (Ki) in nM | 158.489 |
| Polar Surface Area (PSA) | 20.31 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.85335516 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.63 |
| Ilogp | 4.41 |
| Xlogp3 | 5.33 |
| Wlogp | 4.65 |
| Mlogp | 3.81 |
| Silicos-it log p | 5.24 |
| Consensus log p | 4.69 |
| Esol log s | -4.33 |
| Esol solubility (mg/ml) | 0.0135 |
| Esol solubility (mol/l) | 0.0000465 |
| Esol class | Moderately |
| Ali log s | -5.51 |
| Ali solubility (mg/ml) | 0.000897 |
| Ali solubility (mol/l) | 0.0000031 |
| Ali class | Moderately |
| Silicos-it logsw | -3.63 |
| Silicos-it solubility (mg/ml) | 0.0675 |
| Silicos-it solubility (mol/l) | 0.000233 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.28 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.39 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.583 |
| Logd | 3.657 |
| Logp | 3.998 |
| F (20%) | 0.96 |
| F (30%) | 0.996 |
| Mdck | 2.33E-05 |
| Ppb | 0.958 |
| Vdss | 0.907 |
| Fu | 0.041 |
| Cyp1a2-inh | 0.478 |
| Cyp1a2-sub | 0.837 |
| Cyp2c19-inh | 0.501 |
| Cyp2c19-sub | 0.616 |
| Cl | 5.482 |
| T12 | 0.815 |
| H-ht | 0.653 |
| Dili | 0.015 |
| Roa | 0.235 |
| Fdamdd | 0.564 |
| Skinsen | 0.985 |
| Ec | 0.081 |
| Ei | 0.314 |
| Respiratory | 0.922 |
| Bcf | 1.42 |
| Igc50 | 4.51 |
| Lc50 | 3.47 |
| Lc50dm | 4.449 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.036 |
| Nr-aromatase | 0.469 |
| Nr-er | 0.099 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.03 |
| Sr-are | 0.789 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.953 |
| Sr-mmp | 0.126 |
| Sr-p53 | 0.973 |
| Vol | 337.865 |
| Dense | 0.856 |
| Flex | 1 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.331 |
| Synth | 2.656 |
| Fsp3 | 0.632 |
| Mce-18 | 6.613 |
| Natural product-likeness | 0.864 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |