| General Information | |
|---|---|
| ZINC ID | ZINC000003979807 |
| Molecular Weight (Da) | 384 |
| SMILES | CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)NCc1ccoc1 |
| Molecular Formula | C25N1O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.93 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 28 |
| LogP | 6.34 |
| Activity (Ki) in nM | 67.608 |
| Polar Surface Area (PSA) | 42.24 |
| 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 | 0.7404145 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | |
| Fraction csp3 | |
| Ilogp | |
| Xlogp3 | |
| Wlogp | |
| Mlogp | |
| Silicos-it log p | |
| Consensus log p | |
| Esol log s | |
| Esol solubility (mg/ml) | |
| Esol solubility (mol/l) | |
| Esol class | |
| Ali log s | |
| Ali solubility (mg/ml) | |
| Ali solubility (mol/l) | |
| Ali class | |
| Silicos-it logsw | |
| Silicos-it solubility (mg/ml) | |
| Silicos-it solubility (mol/l) | |
| Silicos-it class | |
| Pgp substrate | |
| Log kp (cm/s) | |
| Lipinski number of violations | |
| Ghose number of violations | |
| Veber number of violations | |
| Egan number of violations | |
| Muegge number of violations | |
| Bioavailability score | |
| Pains number of alerts | |
| Brenk number of alerts | |
| Leadlikeness number of violations | |
| Synthetic accessibility | |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.71 |
| Logd | 3.396 |
| Logp | 2.855 |
| F (20%) | 1 |
| F (30%) | 1 |
| Mdck | 8.23E-05 |
| Ppb | 1.0045 |
| Vdss | 4.508 |
| Fu | 0.0073 |
| Cyp1a2-inh | 0.268 |
| Cyp1a2-sub | 0.857 |
| Cyp2c19-inh | 0.734 |
| Cyp2c19-sub | 0.083 |
| Cl | 4.19 |
| T12 | 0.93 |
| H-ht | 0.164 |
| Dili | 0.013 |
| Roa | 0.011 |
| Fdamdd | 0.281 |
| Skinsen | 0.93 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.94 |
| Bcf | 1.42 |
| Igc50 | 5.055 |
| Lc50 | 2.949 |
| Lc50dm | 4.264 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.003 |
| Nr-aromatase | 0.024 |
| Nr-er | 0.279 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.92 |
| Sr-are | 0.769 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.886 |
| Sr-mmp | 0.481 |
| Sr-p53 | 0.02 |
| Vol | 442.522 |
| Dense | 0.866 |
| Flex | 1.7 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 0.246 |
| Synth | 2.928 |
| Fsp3 | 0.48 |
| Mce-18 | 5 |
| Natural product-likeness | 0.442 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |