| General Information | |
|---|---|
| ZINC ID | ZINC000008036015 |
| Molecular Weight (Da) | 281 |
| SMILES | CCCCCCCC/C=CCCCCCCCC(N)=O |
| Molecular Formula | C18N1O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 89.347 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 20 |
| LogP | 6.202 |
| Activity (Ki) in nM | 1148.15 |
| Polar Surface Area (PSA) | 43.09 |
| 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 | 0.40940457 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.83 |
| Ilogp | 4.1 |
| Xlogp3 | 6.99 |
| Wlogp | 5.51 |
| Mlogp | 4.16 |
| Silicos-it log p | 5.71 |
| Consensus log p | 5.29 |
| Esol log s | -5 |
| Esol solubility (mg/ml) | 0.00282 |
| Esol solubility (mol/l) | 0.00001 |
| Esol class | Moderately |
| Ali log s | -7.71 |
| Ali solubility (mg/ml) | 0.00000549 |
| Ali solubility (mol/l) | 1.95E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -5.61 |
| Silicos-it solubility (mg/ml) | 0.000689 |
| Silicos-it solubility (mol/l) | 0.00000245 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.05 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.97 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.234 |
| Logd | 3.872 |
| Logp | 5.128 |
| F (20%) | 0.968 |
| F (30%) | 0.997 |
| Mdck | - |
| Ppb | 98.30% |
| Vdss | 1.665 |
| Fu | 1.03% |
| Cyp1a2-inh | 0.304 |
| Cyp1a2-sub | 0.234 |
| Cyp2c19-inh | 0.373 |
| Cyp2c19-sub | 0.058 |
| Cl | 4.775 |
| T12 | 0.413 |
| H-ht | 0.05 |
| Dili | 0.026 |
| Roa | 0.022 |
| Fdamdd | 0.022 |
| Skinsen | 0.947 |
| Ec | 0.029 |
| Ei | 0.679 |
| Respiratory | 0.184 |
| Bcf | 2.036 |
| Igc50 | 5.263 |
| Lc50 | 3.792 |
| Lc50dm | 4.86 |
| Nr-ar | 0.022 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.005 |
| Nr-aromatase | 0.06 |
| Nr-er | 0.266 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.679 |
| Sr-are | 0.167 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.729 |
| Sr-mmp | 0.589 |
| Sr-p53 | 0.021 |
| Vol | 334.398 |
| Dense | 0.841 |
| Flex | 7.5 |
| 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 | 0.312 |
| Synth | 2.103 |
| Fsp3 | 0.833 |
| Mce-18 | 0 |
| Natural product-likeness | 0.57 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |