| General Information | |
|---|---|
| ZINC ID | ZINC000096632551 |
| Molecular Weight (Da) | 324 |
| SMILES | O=C(NC1CCCCCC1)c1cccn(Cc2ccccc2)c1=O |
| Molecular Formula | C20N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.488 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 3.976 |
| Activity (Ki) in nM | 7.943 |
| Polar Surface Area (PSA) | 51.1 |
| 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 | - |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 1.048 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.53 |
| Xlogp3 | 3.72 |
| Wlogp | 3.35 |
| Mlogp | 3.06 |
| Silicos-it log p | 3.44 |
| Consensus log p | 3.42 |
| Esol log s | -4.23 |
| Esol solubility (mg/ml) | 0.0189 |
| Esol solubility (mol/l) | 0.0000582 |
| Esol class | Moderately |
| Ali log s | -4.48 |
| Ali solubility (mg/ml) | 0.0106 |
| Ali solubility (mol/l) | 0.0000328 |
| Ali class | Moderately |
| Silicos-it logsw | -5.72 |
| Silicos-it solubility (mg/ml) | 0.000617 |
| Silicos-it solubility (mol/l) | 0.0000019 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.64 |
| 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 | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 2.54 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.655 |
| Logd | 3.537 |
| Logp | 3.365 |
| F (20%) | 0.983 |
| F (30%) | 0.992 |
| Mdck | 2.44E-05 |
| Ppb | 0.9397 |
| Vdss | 1.576 |
| Fu | 0.0319 |
| Cyp1a2-inh | 0.424 |
| Cyp1a2-sub | 0.099 |
| Cyp2c19-inh | 0.873 |
| Cyp2c19-sub | 0.102 |
| Cl | 5.062 |
| T12 | 0.122 |
| H-ht | 0.574 |
| Dili | 0.477 |
| Roa | 0.058 |
| Fdamdd | 0.127 |
| Skinsen | 0.562 |
| Ec | 0.003 |
| Ei | 0.05 |
| Respiratory | 0.069 |
| Bcf | 0.537 |
| Igc50 | 4.075 |
| Lc50 | 4.227 |
| Lc50dm | 4.579 |
| Nr-ar | 0.059 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.127 |
| Nr-aromatase | 0.755 |
| Nr-er | 0.231 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.506 |
| Sr-are | 0.225 |
| Sr-atad5 | 0.012 |
| Sr-hse | 0.662 |
| Sr-mmp | 0.608 |
| Sr-p53 | 0.075 |
| Vol | 349.926 |
| Dense | 0.926 |
| Flex | 0.238 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 0 |
| Qed | 0.877 |
| Synth | 1.888 |
| Fsp3 | 0.4 |
| Mce-18 | 37.5 |
| Natural product-likeness | -1.295 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |