| General Information | |
|---|---|
| ZINC ID | ZINC000036294576 |
| Molecular Weight (Da) | 328 |
| SMILES | CCCCCCCCCCCCCCCCCC(=O)NCCO |
| Molecular Formula | C20N1O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 99.297 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 23 |
| LogP | 6.344 |
| Activity (Ki) in nM | 218.776 |
| 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 | 0.40876454 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.95 |
| Ilogp | 4.72 |
| Xlogp3 | 7.27 |
| Wlogp | 5.36 |
| Mlogp | 3.85 |
| Silicos-it log p | 6.27 |
| Consensus log p | 5.49 |
| Esol log s | -5.2 |
| Esol solubility (mg/ml) | 0.00208 |
| Esol solubility (mol/l) | 0.00000636 |
| Esol class | Moderately |
| Ali log s | -8.13 |
| Ali solubility (mg/ml) | 0.00000242 |
| Ali solubility (mol/l) | 7.39E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.95 |
| Silicos-it solubility (mg/ml) | 0.0000364 |
| Silicos-it solubility (mol/l) | 0.00000011 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.14 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 2.68 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.689 |
| Logd | 3.994 |
| Logp | 5.995 |
| F (20%) | 0.261 |
| F (30%) | 0.997 |
| Mdck | - |
| Ppb | 96.67% |
| Vdss | 0.809 |
| Fu | 1.52% |
| Cyp1a2-inh | 0.204 |
| Cyp1a2-sub | 0.185 |
| Cyp2c19-inh | 0.365 |
| Cyp2c19-sub | 0.056 |
| Cl | 5.51 |
| T12 | 0.466 |
| H-ht | 0.041 |
| Dili | 0.036 |
| Roa | 0.02 |
| Fdamdd | 0.009 |
| Skinsen | 0.948 |
| Ec | 0.022 |
| Ei | 0.787 |
| Respiratory | 0.206 |
| Bcf | 1.058 |
| Igc50 | 5.363 |
| Lc50 | 4.728 |
| Lc50dm | 4.464 |
| Nr-ar | 0.02 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.014 |
| Nr-aromatase | 0.057 |
| Nr-er | 0.334 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.318 |
| Sr-are | 0.366 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.748 |
| Sr-mmp | 0.244 |
| Sr-p53 | 0.172 |
| Vol | 380.417 |
| Dense | 0.86 |
| Flex | 19 |
| 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 | 0.333 |
| Synth | 1.914 |
| Fsp3 | 0.95 |
| Mce-18 | 0 |
| Natural product-likeness | -0.078 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |