| General Information | |
|---|---|
| ZINC ID | ZINC000145604101 |
| Molecular Weight (Da) | 415 |
| SMILES | Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C(C)(C)CO)c2n1 |
| Molecular Formula | C21Cl1N6O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 114.638 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 3.082 |
| Activity (Ki) in nM | 5011.87 |
| Polar Surface Area (PSA) | 70.31 |
| 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 | 0.89278841 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.48 |
| Ilogp | 3.48 |
| Xlogp3 | 2.85 |
| Wlogp | 2.17 |
| Mlogp | 2.14 |
| Silicos-it log p | 2.71 |
| Consensus log p | 2.67 |
| Esol log s | -4.33 |
| Esol solubility (mg/ml) | 0.0195 |
| Esol solubility (mol/l) | 0.0000471 |
| Esol class | Moderately |
| Ali log s | -3.99 |
| Ali solubility (mg/ml) | 0.0429 |
| Ali solubility (mol/l) | 0.000103 |
| Ali class | Soluble |
| Silicos-it logsw | -5.59 |
| Silicos-it solubility (mg/ml) | 0.00106 |
| Silicos-it solubility (mol/l) | 0.00000256 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.81 |
| 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 | 1 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.263 |
| Logd | 3.058 |
| Logp | 3.162 |
| F (20%) | 0.014 |
| F (30%) | 0.013 |
| Mdck | - |
| Ppb | 72.17% |
| Vdss | 1.512 |
| Fu | 25.27% |
| Cyp1a2-inh | 0.459 |
| Cyp1a2-sub | 0.17 |
| Cyp2c19-inh | 0.212 |
| Cyp2c19-sub | 0.883 |
| Cl | 7.721 |
| T12 | 0.06 |
| H-ht | 0.704 |
| Dili | 0.926 |
| Roa | 0.136 |
| Fdamdd | 0.357 |
| Skinsen | 0.179 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.196 |
| Bcf | 1.135 |
| Igc50 | 2.46 |
| Lc50 | 3.906 |
| Lc50dm | 3.381 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.002 |
| Nr-ahr | 0.772 |
| Nr-aromatase | 0.004 |
| Nr-er | 0.235 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.774 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.015 |
| Sr-mmp | 0.258 |
| Sr-p53 | 0.458 |
| Vol | 409.073 |
| Dense | 1.013 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.707 |
| Synth | 2.787 |
| Fsp3 | 0.476 |
| Mce-18 | 56.452 |
| Natural product-likeness | -1.198 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |