| General Information | |
|---|---|
| ZINC ID | ZINC000034891619 |
| Molecular Weight (Da) | 418 |
| SMILES | CN(CC(N)=O)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1 |
| Molecular Formula | C20Cl1N5O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 108.257 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 29 |
| LogP | 1.574 |
| Activity (Ki) in nM | 6.31 |
| Polar Surface Area (PSA) | 99.41 |
| 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 | 0.634 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 14 |
| Fraction csp3 | 0.45 |
| Ilogp | 3.05 |
| Xlogp3 | 1.86 |
| Wlogp | 2.54 |
| Mlogp | 0.96 |
| Silicos-it log p | 2.42 |
| Consensus log p | 2.16 |
| Esol log s | -3.5 |
| Esol solubility (mg/ml) | 0.133 |
| Esol solubility (mol/l) | 0.000318 |
| Esol class | Soluble |
| Ali log s | -3.57 |
| Ali solubility (mg/ml) | 0.113 |
| Ali solubility (mol/l) | 0.00027 |
| Ali class | Soluble |
| Silicos-it logsw | -5.39 |
| Silicos-it solubility (mg/ml) | 0.00169 |
| Silicos-it solubility (mol/l) | 0.00000406 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.53 |
| 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 | 3.47 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -2.139 |
| Logd | 2.43 |
| Logp | 1.203 |
| F (20%) | 0.002 |
| F (30%) | 0.01 |
| Mdck | 1.69E-05 |
| Ppb | 0.9057 |
| Vdss | 1.851 |
| Fu | 0.0716 |
| Cyp1a2-inh | 0.67 |
| Cyp1a2-sub | 0.61 |
| Cyp2c19-inh | 0.912 |
| Cyp2c19-sub | 0.137 |
| Cl | 12.487 |
| T12 | 0.126 |
| H-ht | 0.934 |
| Dili | 0.962 |
| Roa | 0.321 |
| Fdamdd | 0.768 |
| Skinsen | 0.125 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.927 |
| Bcf | 1.413 |
| Igc50 | 2.822 |
| Lc50 | 3.032 |
| Lc50dm | 3.725 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.012 |
| Nr-ahr | 0.118 |
| Nr-aromatase | 0.003 |
| Nr-er | 0.163 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.009 |
| Sr-are | 0.564 |
| Sr-atad5 | 0.007 |
| Sr-hse | 0.024 |
| Sr-mmp | 0.048 |
| Sr-p53 | 0.028 |
| Vol | 398.361 |
| Dense | 1.047 |
| Flex | 0.318 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.634 |
| Synth | 2.815 |
| Fsp3 | 0.45 |
| Mce-18 | 51.586 |
| Natural product-likeness | -1.903 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |