| General Information | |
|---|---|
| ZINC ID | ZINC000014722314 |
| Molecular Weight (Da) | 273 |
| SMILES | C/C=C/C=C/C=C/CC/C=C/C=C/C(=O)NCC(C)C |
| Molecular Formula | C18N1O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 93.904 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 20 |
| LogP | 4.342 |
| Activity (Ki) in nM | 41.687 |
| 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 | 0.93450343 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 0 |
| Fraction csp3 | 0.39 |
| Ilogp | 4.26 |
| Xlogp3 | 4.86 |
| Wlogp | 4.34 |
| Mlogp | 3.81 |
| Silicos-it log p | 4.89 |
| Consensus log p | 4.43 |
| Esol log s | -3.94 |
| Esol solubility (mg/ml) | 0.0316 |
| Esol solubility (mol/l) | 0.000116 |
| Esol class | Soluble |
| Ali log s | -5.21 |
| Ali solubility (mg/ml) | 0.0017 |
| Ali solubility (mol/l) | 0.00000623 |
| Ali class | Moderately |
| Silicos-it logsw | -2.75 |
| Silicos-it solubility (mg/ml) | 0.482 |
| Silicos-it solubility (mol/l) | 0.00176 |
| Silicos-it class | Soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.52 |
| 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 | 2 |
| Synthetic accessibility | 3.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.985 |
| Logd | 2.504 |
| Logp | 2.306 |
| F (20%) | 0.001 |
| F (30%) | 0.012 |
| Mdck | 2.77E-05 |
| Ppb | 0.9294 |
| Vdss | 1.119 |
| Fu | 0.0634 |
| Cyp1a2-inh | 0.684 |
| Cyp1a2-sub | 0.668 |
| Cyp2c19-inh | 0.856 |
| Cyp2c19-sub | 0.727 |
| Cl | 3.304 |
| T12 | 0.684 |
| H-ht | 0.45 |
| Dili | 0.029 |
| Roa | 0.485 |
| Fdamdd | 0.879 |
| Skinsen | 0.971 |
| Ec | 0.072 |
| Ei | 0.698 |
| Respiratory | 0.957 |
| Bcf | 1.038 |
| Igc50 | 3.711 |
| Lc50 | 4.599 |
| Lc50dm | 5.25 |
| Nr-ar | 0 |
| Nr-ar-lbd | 0.001 |
| Nr-ahr | 0.016 |
| Nr-aromatase | 0.004 |
| Nr-er | 0.117 |
| Nr-er-lbd | 0.393 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.978 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.895 |
| Sr-mmp | 0.01 |
| Sr-p53 | 0.946 |
| Vol | 323.852 |
| Dense | 0.844 |
| Flex | 1.667 |
| 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 | 0.622 |
| Synth | 3.248 |
| Fsp3 | 0.389 |
| Mce-18 | 0 |
| Natural product-likeness | 0.91 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |