| General Information | |
|---|---|
| ZINC ID | ZINC000058511531 |
| Molecular Weight (Da) | 382 |
| SMILES | CCN1CCN(C(=O)c2cn3c4c(cccc24)OC[C@@H]3C2CCCCC2)CC1 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.004 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 28 |
| LogP | 3.842 |
| Activity (Ki) in nM | 31.6228 |
| Polar Surface Area (PSA) | 37.71 |
| 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 | 0.789 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.06 |
| Xlogp3 | 3.72 |
| Wlogp | 3.17 |
| Mlogp | 2.77 |
| Silicos-it log p | 3 |
| Consensus log p | 3.34 |
| Esol log s | -4.52 |
| Esol solubility (mg/ml) | 0.0114 |
| Esol solubility (mol/l) | 0.00003 |
| Esol class | Moderately |
| Ali log s | -4.2 |
| Ali solubility (mg/ml) | 0.0239 |
| Ali solubility (mol/l) | 0.0000626 |
| Ali class | Moderately |
| Silicos-it logsw | -4.42 |
| Silicos-it solubility (mg/ml) | 0.0147 |
| Silicos-it solubility (mol/l) | 0.0000385 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.99 |
| 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 | 2 |
| Synthetic accessibility | 3.9 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.785 |
| Logd | 3.846 |
| Logp | 4.568 |
| F (20%) | 0.964 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 87.79% |
| Vdss | 1.928 |
| Fu | 4.96% |
| Cyp1a2-inh | 0.23 |
| Cyp1a2-sub | 0.737 |
| Cyp2c19-inh | 0.429 |
| Cyp2c19-sub | 0.903 |
| Cl | 4.982 |
| T12 | 0.031 |
| H-ht | 0.957 |
| Dili | 0.856 |
| Roa | 0.581 |
| Fdamdd | 0.198 |
| Skinsen | 0.651 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.963 |
| Bcf | 1.165 |
| Igc50 | 4.146 |
| Lc50 | 4.887 |
| Lc50dm | 3.905 |
| Nr-ar | 0.475 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.111 |
| Nr-aromatase | 0.018 |
| Nr-er | 0.166 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.546 |
| Sr-atad5 | 0.016 |
| Sr-hse | 0.133 |
| Sr-mmp | 0.027 |
| Sr-p53 | 0.016 |
| Vol | 400.97 |
| Dense | 0.951 |
| Flex | 0.148 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 4 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.808 |
| Synth | 3.002 |
| Fsp3 | 0.609 |
| Mce-18 | 91.216 |
| Natural product-likeness | -0.773 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |