| General Information | |
|---|---|
| ZINC ID | ZINC000040425309 |
| Molecular Weight (Da) | 470 |
| SMILES | N#Cc1cc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cnc1OCC(F)(F)F |
| Molecular Formula | C19Cl1F4N5O3 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.222 |
| HBA | 7 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 3.521 |
| Activity (Ki) in nM | 3.09 |
| Polar Surface Area (PSA) | 113.93 |
| 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 | 0.79235112 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.24 |
| Xlogp3 | 3.7 |
| Wlogp | 5.8 |
| Mlogp | 1.97 |
| Silicos-it log p | 4.79 |
| Consensus log p | 3.9 |
| Esol log s | -4.88 |
| Esol solubility (mg/ml) | 6.15E-03 |
| Esol solubility (mol/l) | 1.31E-05 |
| Esol class | Moderately |
| Ali log s | -5.78 |
| Ali solubility (mg/ml) | 7.74E-04 |
| Ali solubility (mol/l) | 1.65E-06 |
| Ali class | Moderately |
| Silicos-it logsw | -8.21 |
| Silicos-it solubility (mg/ml) | 2.92E-06 |
| Silicos-it solubility (mol/l) | 6.22E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.54 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.28 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.614 |
| Logd | 3.368 |
| Logp | 3.791 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.55E-05 |
| Ppb | 1.0003 |
| Vdss | 0.499 |
| Fu | 0.0112 |
| Cyp1a2-inh | 0.901 |
| Cyp1a2-sub | 0.694 |
| Cyp2c19-inh | 0.897 |
| Cyp2c19-sub | 0.06 |
| Cl | 5.925 |
| T12 | 0.046 |
| H-ht | 0.987 |
| Dili | 0.985 |
| Roa | 0.615 |
| Fdamdd | 0.925 |
| Skinsen | 0.306 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.978 |
| Bcf | 1.85 |
| Igc50 | 3.849 |
| Lc50 | 5.053 |
| Lc50dm | 6.022 |
| Nr-ar | 0.261 |
| Nr-ar-lbd | 0.845 |
| Nr-ahr | 0.941 |
| Nr-aromatase | 0.25 |
| Nr-er | 0.216 |
| Nr-er-lbd | 0.008 |
| Nr-ppar-gamma | 0.926 |
| Sr-are | 0.77 |
| Sr-atad5 | 0.072 |
| Sr-hse | 0.053 |
| Sr-mmp | 0.441 |
| Sr-p53 | 0.841 |
| Vol | 403.346 |
| Dense | 1.163 |
| Flex | 19 |
| Nstereo | 0.474 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 0 |
| Skin sensitization | 3 |
| Acute aquatic toxicity | 4 |
| Toxicophores | 3 |
| Qed | 1 |
| Synth | 0.513 |
| Fsp3 | 2.72 |
| Mce-18 | 0.211 |
| Natural product-likeness | 21 |
| Alarm nmr | -2.607 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 4 |
| Gsk | Accepted |
| Goldentriangle | Rejected |