| General Information | |
|---|---|
| ZINC ID | ZINC000147792539 |
| Molecular Weight (Da) | 384 |
| SMILES | CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3cc(OC)ccc23)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 | 0.80283868 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.61 |
| Ilogp | 4.17 |
| Xlogp3 | 3.91 |
| Wlogp | 3.25 |
| Mlogp | 2.77 |
| Silicos-it log p | 3.36 |
| Consensus log p | 3.49 |
| 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 | 2.94 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.486 |
| Logd | 3.877 |
| Logp | 4.541 |
| F (20%) | 0.98 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 83.83% |
| Vdss | 1.741 |
| Fu | 9.31% |
| Cyp1a2-inh | 0.236 |
| Cyp1a2-sub | 0.963 |
| Cyp2c19-inh | 0.561 |
| Cyp2c19-sub | 0.904 |
| Cl | 5.446 |
| T12 | 0.037 |
| H-ht | 0.77 |
| Dili | 0.846 |
| Roa | 0.754 |
| Fdamdd | 0.413 |
| Skinsen | 0.561 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.968 |
| Bcf | 1.187 |
| Igc50 | 4.111 |
| Lc50 | 4.294 |
| Lc50dm | 4.331 |
| Nr-ar | 0.655 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.123 |
| Nr-aromatase | 0.028 |
| Nr-er | 0.149 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.432 |
| Sr-atad5 | 0.103 |
| Sr-hse | 0.13 |
| Sr-mmp | 0.013 |
| Sr-p53 | 0.026 |
| 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 | 2.264 |
| Fsp3 | 0.609 |
| Mce-18 | 53.351 |
| Natural product-likeness | -1.224 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |