| General Information | |
|---|---|
| ZINC ID | ZINC000034189055 |
| Molecular Weight (Da) | 263 |
| SMILES | C/C=C/C=C/C=CCC/C=C/C(=O)NCC(C)(C)O |
| Molecular Formula | C16N1O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 85.19 |
| HBA | 2 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 19 |
| LogP | 2.726 |
| Activity (Ki) in nM | 58.884 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.50126361 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.44 |
| Ilogp | 3.42 |
| Xlogp3 | 2.82 |
| Wlogp | 2.9 |
| Mlogp | 2.53 |
| Silicos-it log p | 3.48 |
| Consensus log p | 3.03 |
| Esol log s | -2.66 |
| Esol solubility (mg/ml) | 0.582 |
| Esol solubility (mol/l) | 0.00221 |
| Esol class | Soluble |
| Ali log s | -3.51 |
| Ali solubility (mg/ml) | 0.0807 |
| Ali solubility (mol/l) | 0.000307 |
| Ali class | Soluble |
| Silicos-it logsw | -2.09 |
| Silicos-it solubility (mg/ml) | 2.13 |
| Silicos-it solubility (mol/l) | 0.00809 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.9 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.181 |
| Logd | 0.919 |
| Logp | 1.421 |
| F (20%) | 0.001 |
| F (30%) | 0.038 |
| Mdck | 4.38E-05 |
| Ppb | 0.6845 |
| Vdss | 1.125 |
| Fu | 0.245 |
| Cyp1a2-inh | 0.187 |
| Cyp1a2-sub | 0.239 |
| Cyp2c19-inh | 0.358 |
| Cyp2c19-sub | 0.419 |
| Cl | 9.037 |
| T12 | 0.742 |
| H-ht | 0.1 |
| Dili | 0.029 |
| Roa | 0.028 |
| Fdamdd | 0.428 |
| Skinsen | 0.929 |
| Ec | 0.028 |
| Ei | 0.355 |
| Respiratory | 0.863 |
| Bcf | 0.353 |
| Igc50 | 2.579 |
| Lc50 | 2.901 |
| Lc50dm | 2.943 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.006 |
| Nr-aromatase | 0.003 |
| Nr-er | 0.09 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.914 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.004 |
| Sr-p53 | 0.013 |
| Vol | 300.687 |
| Dense | 0.875 |
| Flex | 1.8 |
| 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 | 0.522 |
| Synth | 3.27 |
| Fsp3 | 0.438 |
| Mce-18 | 0 |
| Natural product-likeness | 1.292 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |