| General Information | |
|---|---|
| ZINC ID | ZINC000085922318 |
| Molecular Weight (Da) | 279 |
| SMILES | CCCCCCCCC/C=C/C=C/C(=O)NCC(C)C |
| Molecular Formula | C18N1O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 90.554 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 20 |
| LogP | 5.676 |
| Activity (Ki) in nM | 1174.898 |
| Polar Surface Area (PSA) | 29.1 |
| 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 | 0.98307496 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.72 |
| Ilogp | 4.55 |
| Xlogp3 | 6.56 |
| Wlogp | 5.01 |
| Mlogp | 4.06 |
| Silicos-it log p | 5.43 |
| Consensus log p | 5.12 |
| Esol log s | -4.85 |
| Esol solubility (mg/ml) | 0.00397 |
| Esol solubility (mol/l) | 0.0000142 |
| Esol class | Moderately |
| Ali log s | -6.97 |
| Ali solubility (mg/ml) | 0.00003 |
| Ali solubility (mol/l) | 0.0000001 |
| Ali class | Poorly sol |
| Silicos-it logsw | -4.91 |
| Silicos-it solubility (mg/ml) | 0.00343 |
| Silicos-it solubility (mol/l) | 0.0000123 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.35 |
| Lipinski number of violations | 0 |
| 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 | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.44 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.961 |
| Logd | 4.666 |
| Logp | 5.541 |
| F (20%) | 0.037 |
| F (30%) | 0.517 |
| Mdck | 1.79E-05 |
| Ppb | 0.9744 |
| Vdss | 0.74 |
| Fu | 0.027 |
| Cyp1a2-inh | 0.61 |
| Cyp1a2-sub | 0.582 |
| Cyp2c19-inh | 0.721 |
| Cyp2c19-sub | 0.818 |
| Cl | 5.173 |
| T12 | 0.542 |
| H-ht | 0.41 |
| Dili | 0.018 |
| Roa | 0.299 |
| Fdamdd | 0.756 |
| Skinsen | 0.972 |
| Ec | 0.061 |
| Ei | 0.692 |
| Respiratory | 0.949 |
| Bcf | 1.15 |
| Igc50 | 4.665 |
| Lc50 | 5.327 |
| Lc50dm | 5.081 |
| Nr-ar | 0.004 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.036 |
| Nr-aromatase | 0.017 |
| Nr-er | 0.084 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.543 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.921 |
| Sr-mmp | 0.086 |
| Sr-p53 | 0.966 |
| Vol | 331.762 |
| Dense | 0.842 |
| Flex | 4.333 |
| 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 | 0.395 |
| Synth | 2.491 |
| Fsp3 | 0.722 |
| Mce-18 | 0 |
| Natural product-likeness | 0.892 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |