| General Information | |
|---|---|
| ZINC ID | ZINC000040406604 |
| Molecular Weight (Da) | 397 |
| SMILES | O=C(NCCc1nc(-c2ccc(F)cc2Cl)no1)c1cnc2ccccc2c1 |
| Molecular Formula | C20Cl1F1N4O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 101.208 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 28 |
| LogP | 3.418 |
| Activity (Ki) in nM | 1548.817 |
| Polar Surface Area (PSA) | 80.91 |
| 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 | 0.91036856 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.1 |
| Ilogp | 3.29 |
| Xlogp3 | 4.07 |
| Wlogp | 4.47 |
| Mlogp | 2.94 |
| Silicos-it log p | 4.72 |
| Consensus log p | 3.9 |
| Esol log s | -5.02 |
| Esol solubility (mg/ml) | 3.76E-03 |
| Esol solubility (mol/l) | 9.48E-06 |
| Esol class | Moderately |
| Ali log s | -5.47 |
| Ali solubility (mg/ml) | 1.33E-03 |
| Ali solubility (mol/l) | 3.36E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.83 |
| Silicos-it solubility (mg/ml) | 5.83E-07 |
| Silicos-it solubility (mol/l) | 1.47E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.83 |
| 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 | 2 |
| Synthetic accessibility | 3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -4.567 |
| Logd | 3.136 |
| Logp | 3.432 |
| F (20%) | 0.001 |
| F (30%) | 0.034 |
| Mdck | 1.10E-05 |
| Ppb | 0.987 |
| Vdss | 2.323 |
| Fu | 0.0121 |
| Cyp1a2-inh | 0.958 |
| Cyp1a2-sub | 0.123 |
| Cyp2c19-inh | 0.943 |
| Cyp2c19-sub | 0.062 |
| Cl | 2.776 |
| T12 | 0.148 |
| H-ht | 0.948 |
| Dili | 0.985 |
| Roa | 0.134 |
| Fdamdd | 0.897 |
| Skinsen | 0.13 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.714 |
| Bcf | 1.349 |
| Igc50 | 3.962 |
| Lc50 | 4.437 |
| Lc50dm | 5.191 |
| Nr-ar | 0.377 |
| Nr-ar-lbd | 0.278 |
| Nr-ahr | 0.921 |
| Nr-aromatase | 0.213 |
| Nr-er | 0.51 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.221 |
| Sr-are | 0.854 |
| Sr-atad5 | 0.361 |
| Sr-hse | 0.014 |
| Sr-mmp | 0.294 |
| Sr-p53 | 0.713 |
| Vol | 374.095 |
| Dense | 1.059 |
| Flex | 23 |
| Nstereo | 0.261 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 1 |
| Qed | 1 |
| Synth | 0.55 |
| Fsp3 | 2.223 |
| Mce-18 | 0.1 |
| Natural product-likeness | 21 |
| Alarm nmr | -2.325 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Accepted |
| Goldentriangle | Accepted |