| General Information | |
|---|---|
| ZINC ID | ZINC000019924797 |
| Molecular Weight (Da) | 351 |
| SMILES | CCCCNC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 |
| Molecular Formula | C22N3O1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.049 |
| HBA | 1 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 4.776 |
| Activity (Ki) in nM | 239.883 |
| Polar Surface Area (PSA) | 35.58 |
| 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 | 0.61854136 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.41 |
| Ilogp | 3.8 |
| Xlogp3 | 3.8 |
| Wlogp | 2.82 |
| Mlogp | 3.32 |
| Silicos-it log p | 3.4 |
| Consensus log p | 3.43 |
| Esol log s | -4.23 |
| Esol solubility (mg/ml) | 0.0209 |
| Esol solubility (mol/l) | 0.0000593 |
| Esol class | Moderately |
| Ali log s | -4.24 |
| Ali solubility (mg/ml) | 0.0201 |
| Ali solubility (mol/l) | 0.0000573 |
| Ali class | Moderately |
| Silicos-it logsw | -6.31 |
| Silicos-it solubility (mg/ml) | 0.000174 |
| Silicos-it solubility (mol/l) | 0.00000049 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.75 |
| 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 | 3 |
| Synthetic accessibility | 2.66 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.239 |
| Logd | 3.966 |
| Logp | 3.875 |
| F (20%) | 0.649 |
| F (30%) | 0.108 |
| Mdck | - |
| Ppb | 92.92% |
| Vdss | 2.113 |
| Fu | 5.35% |
| Cyp1a2-inh | 0.075 |
| Cyp1a2-sub | 0.254 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.918 |
| Cl | 5.295 |
| T12 | 0.141 |
| H-ht | 0.472 |
| Dili | 0.049 |
| Roa | 0.028 |
| Fdamdd | 0.118 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.204 |
| Bcf | 0.661 |
| Igc50 | 3.289 |
| Lc50 | 4.06 |
| Lc50dm | 3.355 |
| Nr-ar | 0.44 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.031 |
| Nr-aromatase | 0.009 |
| Nr-er | 0.23 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.003 |
| Sr-are | 0.523 |
| Sr-atad5 | 0.006 |
| Sr-hse | 0.008 |
| Sr-mmp | 0.276 |
| Sr-p53 | 0.109 |
| Vol | 386.724 |
| Dense | 0.908 |
| Flex | 0.421 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.801 |
| Synth | 1.901 |
| Fsp3 | 0.409 |
| Mce-18 | 33.871 |
| Natural product-likeness | -1.284 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Accepted |
| Goldentriangle | Accepted |