| General Information | |
|---|---|
| ZINC ID | ZINC000205015289 |
| Molecular Weight (Da) | 388 |
| SMILES | CCN1CCN(C(=O)c2cn(CC3CCCCC3)c3ccc(Cl)cc23)CC1 |
| Molecular Formula | C22Cl1N3O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 109.644 |
| HBA | 1 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 4.675 |
| Activity (Ki) in nM | 1258.93 |
| 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 | - |
| Glucocorticoid receptor binding | - |
| Thyroid receptor binding | + |
| Androgen receptor binding | - |
| Plasma protein binding | 0.87867683 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.59 |
| Ilogp | 4.18 |
| Xlogp3 | 4.57 |
| Wlogp | 3.89 |
| Mlogp | 3.6 |
| Silicos-it log p | 3.94 |
| Consensus log p | 4.04 |
| Esol log s | -5.04 |
| Esol solubility (mg/ml) | 0.00353 |
| Esol solubility (mol/l) | 0.0000091 |
| Esol class | Moderately |
| Ali log s | -4.89 |
| Ali solubility (mg/ml) | 0.00498 |
| Ali solubility (mol/l) | 0.0000128 |
| Ali class | Moderately |
| Silicos-it logsw | -5.37 |
| Silicos-it solubility (mg/ml) | 0.00165 |
| Silicos-it solubility (mol/l) | 0.00000427 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.42 |
| 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 | 2.8 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.311 |
| Logd | 4.186 |
| Logp | 5.153 |
| F (20%) | 0.234 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 90.51% |
| Vdss | 1.811 |
| Fu | 4.46% |
| Cyp1a2-inh | 0.352 |
| Cyp1a2-sub | 0.963 |
| Cyp2c19-inh | 0.661 |
| Cyp2c19-sub | 0.81 |
| Cl | 4.733 |
| T12 | 0.02 |
| H-ht | 0.737 |
| Dili | 0.872 |
| Roa | 0.823 |
| Fdamdd | 0.302 |
| Skinsen | 0.356 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.96 |
| Bcf | 1.513 |
| Igc50 | 4.357 |
| Lc50 | 4.882 |
| Lc50dm | 4.384 |
| Nr-ar | 0.374 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.115 |
| Nr-aromatase | 0.07 |
| Nr-er | 0.148 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.004 |
| Sr-are | 0.451 |
| Sr-atad5 | 0.038 |
| Sr-hse | 0.43 |
| Sr-mmp | 0.022 |
| Sr-p53 | 0.067 |
| Vol | 398.652 |
| Dense | 0.971 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.763 |
| Synth | 2.266 |
| Fsp3 | 0.591 |
| Mce-18 | 54 |
| Natural product-likeness | -1.566 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |