| General Information | |
|---|---|
| ZINC ID | ZINC000084712954 |
| Molecular Weight (Da) | 387 |
| SMILES | Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(CCO)c2n1 |
| Molecular Formula | C19Cl1N6O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 105.583 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 27 |
| LogP | 2.499 |
| Activity (Ki) in nM | 8.128 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.82979071 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.42 |
| Ilogp | 3.26 |
| Xlogp3 | 2.26 |
| Wlogp | 1.44 |
| Mlogp | 1.69 |
| Silicos-it log p | 2.26 |
| Consensus log p | 2.18 |
| Esol log s | -3.81 |
| Esol solubility (mg/ml) | 0.06 |
| Esol solubility (mol/l) | 0.000155 |
| Esol class | Soluble |
| Ali log s | -3.37 |
| Ali solubility (mg/ml) | 0.164 |
| Ali solubility (mol/l) | 0.000424 |
| Ali class | Soluble |
| Silicos-it logsw | -5.2 |
| Silicos-it solubility (mg/ml) | 0.00245 |
| Silicos-it solubility (mol/l) | 0.00000634 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.06 |
| 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 | 3.2 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.422 |
| Logd | 2.54 |
| Logp | 2.098 |
| F (20%) | 0.022 |
| F (30%) | 0.01 |
| Mdck | 1.37E-05 |
| Ppb | 0.7197 |
| Vdss | 1.49 |
| Fu | 0.345 |
| Cyp1a2-inh | 0.665 |
| Cyp1a2-sub | 0.526 |
| Cyp2c19-inh | 0.14 |
| Cyp2c19-sub | 0.778 |
| Cl | 8.067 |
| T12 | 0.161 |
| H-ht | 0.866 |
| Dili | 0.948 |
| Roa | 0.181 |
| Fdamdd | 0.059 |
| Skinsen | 0.151 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.189 |
| Bcf | 0.902 |
| Igc50 | 2.448 |
| Lc50 | 3.65 |
| Lc50dm | 3.549 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.818 |
| Nr-aromatase | 0.005 |
| Nr-er | 0.105 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.007 |
| Sr-are | 0.577 |
| Sr-atad5 | 0.036 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.119 |
| Sr-p53 | 0.561 |
| Vol | 374.481 |
| Dense | 1.031 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.741 |
| Synth | 2.477 |
| Fsp3 | 0.421 |
| Mce-18 | 50.519 |
| Natural product-likeness | -1.513 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |