| General Information | |
|---|---|
| ZINC ID | ZINC000028955189 |
| Molecular Weight (Da) | 366 |
| SMILES | CC1CCN(C(=O)c2ccc3c(c2)c2c(n3C)CN(C3CCCC3)C2)CC1 |
| Molecular Formula | C23N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.124 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 27 |
| LogP | 4.129 |
| Activity (Ki) in nM | 85.114 |
| Polar Surface Area (PSA) | 28.48 |
| 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 | 0.70740318 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 3.94 |
| Xlogp3 | 3.45 |
| Wlogp | 3.24 |
| Mlogp | 3.33 |
| Silicos-it log p | 3.54 |
| Consensus log p | 3.5 |
| Esol log s | -4.33 |
| Esol solubility (mg/ml) | 0.0172 |
| Esol solubility (mol/l) | 0.000047 |
| Esol class | Moderately |
| Ali log s | -3.73 |
| Ali solubility (mg/ml) | 0.0682 |
| Ali solubility (mol/l) | 0.000186 |
| Ali class | Soluble |
| Silicos-it logsw | -4.67 |
| Silicos-it solubility (mg/ml) | 0.00783 |
| Silicos-it solubility (mol/l) | 0.0000214 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.08 |
| 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 | 1 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.51 |
| Logd | 3.769 |
| Logp | 4.002 |
| F (20%) | 0.016 |
| F (30%) | 0.009 |
| Mdck | 9.53E-06 |
| Ppb | 0.8788 |
| Vdss | 2.169 |
| Fu | 0.0736 |
| Cyp1a2-inh | 0.171 |
| Cyp1a2-sub | 0.92 |
| Cyp2c19-inh | 0.6 |
| Cyp2c19-sub | 0.845 |
| Cl | 5.118 |
| T12 | 0.168 |
| H-ht | 0.949 |
| Dili | 0.874 |
| Roa | 0.768 |
| Fdamdd | 0.853 |
| Skinsen | 0.309 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.912 |
| Bcf | 1.771 |
| Igc50 | 4.491 |
| Lc50 | 4.848 |
| Lc50dm | 4.726 |
| Nr-ar | 0.229 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.464 |
| Nr-aromatase | 0.016 |
| Nr-er | 0.191 |
| Nr-er-lbd | 0.105 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.255 |
| Sr-atad5 | 0.004 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.075 |
| Sr-p53 | 0.052 |
| Vol | 392.18 |
| Dense | 0.931 |
| Flex | 0.115 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 2 |
| Qed | 0.793 |
| Synth | 2.507 |
| Fsp3 | 0.609 |
| Mce-18 | 68.865 |
| Natural product-likeness | -0.849 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |