| General Information | |
|---|---|
| ZINC ID | ZINC000103243472 |
| Molecular Weight (Da) | 427 |
| SMILES | Cc1nc(N2CCN(C)CC2)c2nc(-c3cccc(Cl)c3)n(C3CCOCC3)c2n1 |
| Molecular Formula | C22Cl1N6O1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.766 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 2.88 |
| Activity (Ki) in nM | 70.795 |
| Polar Surface Area (PSA) | 59.31 |
| 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 | 0.973 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 15 |
| Fraction csp3 | 0.5 |
| Ilogp | 4.1 |
| Xlogp3 | 3.32 |
| Wlogp | 2.8 |
| Mlogp | 2.35 |
| Silicos-it log p | 2.97 |
| Consensus log p | 3.11 |
| Esol log s | -4.75 |
| Esol solubility (mg/ml) | 0.00758 |
| Esol solubility (mol/l) | 0.0000178 |
| Esol class | Moderately |
| Ali log s | -4.24 |
| Ali solubility (mg/ml) | 0.0245 |
| Ali solubility (mol/l) | 0.0000573 |
| Ali class | Moderately |
| Silicos-it logsw | -5.83 |
| Silicos-it solubility (mg/ml) | 0.000637 |
| Silicos-it solubility (mol/l) | 0.00000149 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.55 |
| 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 | 3.41 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.976 |
| Logd | 3.254 |
| Logp | 3.651 |
| F (20%) | 0.011 |
| F (30%) | 0.042 |
| Mdck | 1.04E-05 |
| Ppb | 0.7432 |
| Vdss | 1.419 |
| Fu | 0.2656 |
| Cyp1a2-inh | 0.329 |
| Cyp1a2-sub | 0.229 |
| Cyp2c19-inh | 0.337 |
| Cyp2c19-sub | 0.89 |
| Cl | 8.949 |
| T12 | 0.062 |
| H-ht | 0.798 |
| Dili | 0.858 |
| Roa | 0.629 |
| Fdamdd | 0.72 |
| Skinsen | 0.445 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.232 |
| Bcf | 1.777 |
| Igc50 | 2.952 |
| Lc50 | 4.087 |
| Lc50dm | 4.557 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.733 |
| Nr-aromatase | 0.021 |
| Nr-er | 0.176 |
| Nr-er-lbd | 0.014 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.782 |
| Sr-atad5 | 0.027 |
| Sr-hse | 0.016 |
| Sr-mmp | 0.269 |
| Sr-p53 | 0.735 |
| Vol | 417.812 |
| Dense | 1.02 |
| Flex | 0.107 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.638 |
| Synth | 2.629 |
| Fsp3 | 0.5 |
| Mce-18 | 66.182 |
| Natural product-likeness | -1.514 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |