| General Information | |
|---|---|
| ZINC ID | ZINC000040980752 |
| Molecular Weight (Da) | 291 |
| SMILES | CC/C=C/C/C=CCC/C=C/C=C/C(=O)NCC(C)(C)O |
| Molecular Formula | C18N1O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.392 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 21 |
| LogP | 3.638 |
| Activity (Ki) in nM | 2398.83 |
| 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 | 0.518 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.5 |
| Ilogp | 3.23 |
| Xlogp3 | 3.54 |
| Wlogp | 3.68 |
| Mlogp | 3.01 |
| Silicos-it log p | 4.35 |
| Consensus log p | 3.56 |
| Esol log s | -3.15 |
| Esol solubility (mg/ml) | 0.206 |
| Esol solubility (mol/l) | 0.000706 |
| Esol class | Soluble |
| Ali log s | -4.26 |
| Ali solubility (mg/ml) | 0.016 |
| Ali solubility (mol/l) | 0.0000549 |
| Ali class | Moderately |
| Silicos-it logsw | -2.89 |
| Silicos-it solubility (mg/ml) | 0.374 |
| Silicos-it solubility (mol/l) | 0.00128 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.56 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 1 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 3 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.46 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.352 |
| Logd | 2.204 |
| Logp | 2.206 |
| F (20%) | 0.915 |
| F (30%) | 0.982 |
| Mdck | - |
| Ppb | 95.97% |
| Vdss | 0.415 |
| Fu | 2.82% |
| Cyp1a2-inh | 0.034 |
| Cyp1a2-sub | 0.109 |
| Cyp2c19-inh | 0.33 |
| Cyp2c19-sub | 0.436 |
| Cl | 5.571 |
| T12 | 0.906 |
| H-ht | 0.418 |
| Dili | 0.004 |
| Roa | 0.051 |
| Fdamdd | 0.925 |
| Skinsen | 0.971 |
| Ec | 0.009 |
| Ei | 0.104 |
| Respiratory | 0.931 |
| Bcf | 0.39 |
| Igc50 | 3.366 |
| Lc50 | 3.232 |
| Lc50dm | 4.142 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.007 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.079 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.032 |
| Sr-are | 0.91 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.754 |
| Sr-mmp | 0.104 |
| Sr-p53 | 0.95 |
| Vol | 335.279 |
| Dense | 0.869 |
| Flex | 2.2 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.476 |
| Synth | 3.247 |
| Fsp3 | 0.5 |
| Mce-18 | 0 |
| Natural product-likeness | 1.13 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |