| General Information | |
|---|---|
| ZINC ID | ZINC000058506550 |
| Molecular Weight (Da) | 384 |
| SMILES | CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3c(OC)cccc23)CC1 |
| Molecular Formula | C23N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.302 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.994 |
| Activity (Ki) in nM | 158.489 |
| 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 | 0.81729531 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.13 |
| Xlogp3 | 3.91 |
| Wlogp | 3.25 |
| Mlogp | 2.77 |
| Silicos-it log p | 3.36 |
| Consensus log p | 3.48 |
| Esol log s | -4.52 |
| Esol solubility (mg/ml) | 0.0115 |
| Esol solubility (mol/l) | 0.00003 |
| Esol class | Moderately |
| Ali log s | -4.4 |
| Ali solubility (mg/ml) | 0.0153 |
| Ali solubility (mol/l) | 0.0000398 |
| Ali class | Moderately |
| Silicos-it logsw | -4.88 |
| Silicos-it solubility (mg/ml) | 0.005 |
| Silicos-it solubility (mol/l) | 0.000013 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.86 |
| 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 | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.415 |
| Logd | 3.86 |
| Logp | 4.358 |
| F (20%) | 0.962 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 88.26% |
| Vdss | 1.592 |
| Fu | 6.74% |
| Cyp1a2-inh | 0.204 |
| Cyp1a2-sub | 0.951 |
| Cyp2c19-inh | 0.531 |
| Cyp2c19-sub | 0.906 |
| Cl | 5.503 |
| T12 | 0.045 |
| H-ht | 0.806 |
| Dili | 0.846 |
| Roa | 0.724 |
| Fdamdd | 0.198 |
| Skinsen | 0.424 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.969 |
| Bcf | 1.158 |
| Igc50 | 4.034 |
| Lc50 | 4.494 |
| Lc50dm | 4.266 |
| Nr-ar | 0.766 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.044 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.135 |
| Nr-er-lbd | 0.009 |
| Nr-ppar-gamma | 0.005 |
| Sr-are | 0.338 |
| Sr-atad5 | 0.069 |
| Sr-hse | 0.365 |
| Sr-mmp | 0.014 |
| Sr-p53 | 0.014 |
| Vol | 409.527 |
| Dense | 0.936 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.783 |
| Synth | 2.314 |
| Fsp3 | 0.609 |
| Mce-18 | 53.351 |
| Natural product-likeness | -1.122 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |