| General Information | |
|---|---|
| ZINC ID | ZINC000103276721 |
| Molecular Weight (Da) | 279 |
| SMILES | C/C=C/C=C/C=CCC/C=C/C(=O)NC[C@@](C)(O)CO |
| Molecular Formula | C16N1O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 86.734 |
| HBA | 3 |
| HBD | 3 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 20 |
| LogP | 1.838 |
| Activity (Ki) in nM | 169.824 |
| Polar Surface Area (PSA) | 69.56 |
| 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 | 0.648 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.12 |
| Xlogp3 | 1.77 |
| Wlogp | 1.87 |
| Mlogp | 1.68 |
| Silicos-it log p | 2.92 |
| Consensus log p | 2.27 |
| Esol log s | -2.03 |
| Esol solubility (mg/ml) | 2.62 |
| Esol solubility (mol/l) | 0.00939 |
| Esol class | Soluble |
| Ali log s | -2.85 |
| Ali solubility (mg/ml) | 0.396 |
| Ali solubility (mol/l) | 0.00142 |
| Ali class | Soluble |
| Silicos-it logsw | -1.53 |
| Silicos-it solubility (mg/ml) | 8.24 |
| Silicos-it solubility (mol/l) | 0.0295 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.75 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.115 |
| Logd | 0.677 |
| Logp | 0.789 |
| F (20%) | 0.008 |
| F (30%) | 0.2 |
| Mdck | 2.78E-05 |
| Ppb | 0.5758 |
| Vdss | 1.013 |
| Fu | 0.2757 |
| Cyp1a2-inh | 0.087 |
| Cyp1a2-sub | 0.136 |
| Cyp2c19-inh | 0.072 |
| Cyp2c19-sub | 0.327 |
| Cl | 4.971 |
| T12 | 0.815 |
| H-ht | 0.094 |
| Dili | 0.03 |
| Roa | 0.016 |
| Fdamdd | 0.302 |
| Skinsen | 0.926 |
| Ec | 0.009 |
| Ei | 0.219 |
| Respiratory | 0.856 |
| Bcf | 0.357 |
| Igc50 | 2.43 |
| Lc50 | 3.175 |
| Lc50dm | 2.847 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.005 |
| Nr-aromatase | 0.003 |
| Nr-er | 0.07 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.939 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.005 |
| Sr-p53 | 0.015 |
| Vol | 309.477 |
| Dense | 0.902 |
| Flex | 2 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.446 |
| Synth | 3.752 |
| Fsp3 | 0.438 |
| Mce-18 | 4 |
| Natural product-likeness | 1.367 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |