| General Information | |
|---|---|
| ZINC ID | ZINC000045301125 |
| Molecular Weight (Da) | 398 |
| SMILES | Cc1c(C(=O)NC2CCCC2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C |
| Molecular Formula | C22F2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 107.128 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 4.785 |
| Activity (Ki) in nM | 891.251 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 0.95919704 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 4.2 |
| Xlogp3 | 4.87 |
| Wlogp | 5.38 |
| Mlogp | 4.29 |
| Silicos-it log p | 4.38 |
| Consensus log p | 4.62 |
| Esol log s | -5.46 |
| Esol solubility (mg/ml) | 0.00139 |
| Esol solubility (mol/l) | 0.00000349 |
| Esol class | Moderately |
| Ali log s | -5.69 |
| Ali solubility (mg/ml) | 0.000807 |
| Ali solubility (mol/l) | 0.00000202 |
| Ali class | Moderately |
| Silicos-it logsw | -6.63 |
| Silicos-it solubility (mg/ml) | 0.0000932 |
| Silicos-it solubility (mol/l) | 0.00000023 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.27 |
| Lipinski number of violations | 1 |
| 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 | 3.31 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.31 |
| Logd | 3.464 |
| Logp | 4.472 |
| F (20%) | 0.002 |
| F (30%) | 0.002 |
| Mdck | 2.57E-05 |
| Ppb | 0.9372 |
| Vdss | 0.673 |
| Fu | 0.0564 |
| Cyp1a2-inh | 0.15 |
| Cyp1a2-sub | 0.826 |
| Cyp2c19-inh | 0.89 |
| Cyp2c19-sub | 0.877 |
| Cl | 5.059 |
| T12 | 0.125 |
| H-ht | 0.545 |
| Dili | 0.802 |
| Roa | 0.677 |
| Fdamdd | 0.927 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.704 |
| Bcf | 1.459 |
| Igc50 | 4.015 |
| Lc50 | 4.88 |
| Lc50dm | 6.676 |
| Nr-ar | 0.144 |
| Nr-ar-lbd | 0.004 |
| Nr-ahr | 0.426 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.407 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.783 |
| Sr-are | 0.776 |
| Sr-atad5 | 0.034 |
| Sr-hse | 0.045 |
| Sr-mmp | 0.533 |
| Sr-p53 | 0.794 |
| Vol | 398.663 |
| Dense | 0.999 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.702 |
| Synth | 2.591 |
| Fsp3 | 0.364 |
| Mce-18 | 56 |
| Natural product-likeness | -1.739 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |