| General Information | |
|---|---|
| ZINC ID | ZINC000084713786 |
| Molecular Weight (Da) | 357 |
| SMILES | CCN1CCN(c2nc(C)nc3[nH]c(-c4ccccc4Cl)nc23)CC1 |
| Molecular Formula | C18Cl1N6 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 100.552 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 25 |
| LogP | 2.893 |
| Activity (Ki) in nM | 4.266 |
| Polar Surface Area (PSA) | 60.94 |
| 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 | 1.07538282 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.39 |
| Ilogp | 3.35 |
| Xlogp3 | 3.43 |
| Wlogp | 2.36 |
| Mlogp | 2.67 |
| Silicos-it log p | 3.41 |
| Consensus log p | 3.05 |
| Esol log s | -4.46 |
| Esol solubility (mg/ml) | 0.0124 |
| Esol solubility (mol/l) | 0.0000347 |
| Esol class | Moderately |
| Ali log s | -4.39 |
| Ali solubility (mg/ml) | 0.0145 |
| Ali solubility (mol/l) | 0.0000407 |
| Ali class | Moderately |
| Silicos-it logsw | -6.22 |
| Silicos-it solubility (mg/ml) | 0.000217 |
| Silicos-it solubility (mol/l) | 0.0000006 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.04 |
| 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 | 2.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.067 |
| Logd | 3.443 |
| Logp | 3.212 |
| F (20%) | 0.245 |
| F (30%) | 0.005 |
| Mdck | 2.17E-05 |
| Ppb | 0.9122 |
| Vdss | 1.729 |
| Fu | 0.1359 |
| Cyp1a2-inh | 0.979 |
| Cyp1a2-sub | 0.828 |
| Cyp2c19-inh | 0.186 |
| Cyp2c19-sub | 0.121 |
| Cl | 6.863 |
| T12 | 0.166 |
| H-ht | 0.777 |
| Dili | 0.926 |
| Roa | 0.721 |
| Fdamdd | 0.768 |
| Skinsen | 0.302 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.434 |
| Bcf | 0.855 |
| Igc50 | 2.514 |
| Lc50 | 3.247 |
| Lc50dm | 4.654 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.823 |
| Nr-aromatase | 0.006 |
| Nr-er | 0.093 |
| Nr-er-lbd | 0.015 |
| Nr-ppar-gamma | 0.008 |
| Sr-are | 0.683 |
| Sr-atad5 | 0.138 |
| Sr-hse | 0.023 |
| Sr-mmp | 0.064 |
| Sr-p53 | 0.43 |
| Vol | 348.395 |
| Dense | 1.022 |
| Flex | 0.136 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 0 |
| Qed | 0.781 |
| Synth | 2.486 |
| Fsp3 | 0.389 |
| Mce-18 | 48.72 |
| Natural product-likeness | -1.644 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Accepted |
| Goldentriangle | Accepted |