| General Information | |
|---|---|
| ZINC ID | ZINC000045261943 |
| Molecular Weight (Da) | 427 |
| SMILES | Cc1c(C(=O)NCc2ccc(Cl)cc2)nn(-c2ccc(F)cc2F)c1-n1cccc1 |
| Molecular Formula | C22Cl1F2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 110.334 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 30 |
| LogP | 5.066 |
| Activity (Ki) in nM | 3388.442 |
| 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 | 0.97743707 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.09 |
| Ilogp | 4.28 |
| Xlogp3 | 4.92 |
| Wlogp | 5.52 |
| Mlogp | 4.56 |
| Silicos-it log p | 4.5 |
| Consensus log p | 4.76 |
| Esol log s | -5.73 |
| Esol solubility (mg/ml) | 0.00079 |
| Esol solubility (mol/l) | 0.00000185 |
| Esol class | Moderately |
| Ali log s | -5.75 |
| Ali solubility (mg/ml) | 0.000767 |
| Ali solubility (mol/l) | 0.0000018 |
| Ali class | Moderately |
| Silicos-it logsw | -8.21 |
| Silicos-it solubility (mg/ml) | 0.00000263 |
| Silicos-it solubility (mol/l) | 6.15E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.41 |
| 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 | 3.01 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.062 |
| Logd | 4.062 |
| Logp | 4.689 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 2.06E-05 |
| Ppb | 0.9804 |
| Vdss | 0.451 |
| Fu | 0.0135 |
| Cyp1a2-inh | 0.603 |
| Cyp1a2-sub | 0.561 |
| Cyp2c19-inh | 0.961 |
| Cyp2c19-sub | 0.403 |
| Cl | 2.711 |
| T12 | 0.108 |
| H-ht | 0.451 |
| Dili | 0.958 |
| Roa | 0.064 |
| Fdamdd | 0.935 |
| Skinsen | 0.088 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.03 |
| Bcf | 2.102 |
| Igc50 | 4.022 |
| Lc50 | 4.821 |
| Lc50dm | 6.599 |
| Nr-ar | 0.016 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.859 |
| Nr-aromatase | 0.966 |
| Nr-er | 0.22 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.56 |
| Sr-are | 0.767 |
| Sr-atad5 | 0.037 |
| Sr-hse | 0.035 |
| Sr-mmp | 0.648 |
| Sr-p53 | 0.706 |
| Vol | 405.965 |
| Dense | 1.05 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.497 |
| Synth | 2.448 |
| Fsp3 | 0.091 |
| Mce-18 | 23 |
| Natural product-likeness | -2.102 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |