| General Information | |
|---|---|
| ZINC ID | ZINC000063663585 |
| Molecular Weight (Da) | 324 |
| SMILES | CC1CCC(NC(=O)c2cccn(Cc3ccccc3)c2=O)CC1 |
| Molecular Formula | C20N2O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 94.436 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 24 |
| LogP | 3.772 |
| Activity (Ki) in nM | 52.481 |
| 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 | 0 |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.84477186 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.4 |
| Ilogp | 3.06 |
| Xlogp3 | 3.43 |
| Wlogp | 3.21 |
| Mlogp | 3.06 |
| Silicos-it log p | 3.3 |
| Consensus log p | 3.21 |
| Esol log s | -4.05 |
| Esol solubility (mg/ml) | 0.0288 |
| Esol solubility (mol/l) | 0.0000887 |
| Esol class | Moderately |
| Ali log s | -4.18 |
| Ali solubility (mg/ml) | 0.0213 |
| Ali solubility (mol/l) | 0.0000655 |
| Ali class | Moderately |
| Silicos-it logsw | -5.6 |
| Silicos-it solubility (mg/ml) | 0.000819 |
| Silicos-it solubility (mol/l) | 0.00000252 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.84 |
| 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 | 0 |
| Synthetic accessibility | 3.26 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.762 |
| Logd | 3.667 |
| Logp | 3.366 |
| F (20%) | 0.974 |
| F (30%) | 0.906 |
| Mdck | 2.55E-05 |
| Ppb | 0.9372 |
| Vdss | 1.084 |
| Fu | 0.029 |
| Cyp1a2-inh | 0.294 |
| Cyp1a2-sub | 0.077 |
| Cyp2c19-inh | 0.883 |
| Cyp2c19-sub | 0.133 |
| Cl | 5.707 |
| T12 | 0.102 |
| H-ht | 0.686 |
| Dili | 0.511 |
| Roa | 0.06 |
| Fdamdd | 0.155 |
| Skinsen | 0.398 |
| Ec | 0.003 |
| Ei | 0.033 |
| Respiratory | 0.044 |
| Bcf | 0.523 |
| Igc50 | 3.4 |
| Lc50 | 3.777 |
| Lc50dm | 4.464 |
| Nr-ar | 0.08 |
| Nr-ar-lbd | 0.009 |
| Nr-ahr | 0.035 |
| Nr-aromatase | 0.297 |
| Nr-er | 0.149 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.069 |
| Sr-are | 0.142 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.446 |
| Sr-mmp | 0.274 |
| Sr-p53 | 0.015 |
| Vol | 349.926 |
| Dense | 0.926 |
| Flex | 0.25 |
| 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 | 0.939 |
| Synth | 1.979 |
| Fsp3 | 0.4 |
| Mce-18 | 38.857 |
| Natural product-likeness | -1.291 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |