| General Information | |
|---|---|
| ZINC ID | ZINC000049767615 |
| Molecular Weight (Da) | 535 |
| SMILES | O=C(NC1(C(F)(F)F)CCC1)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1 |
| Molecular Formula | C24Cl2F3N6O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.617 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 36 |
| LogP | 5.173 |
| Activity (Ki) in nM | 5.1286 |
| Polar Surface Area (PSA) | 77.63 |
| 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 | 1.205 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.25 |
| Ilogp | 3.86 |
| Xlogp3 | 5.94 |
| Wlogp | 6.96 |
| Mlogp | 4.34 |
| Silicos-it log p | 4.89 |
| Consensus log p | 5.2 |
| Esol log s | -6.83 |
| Esol solubility (mg/ml) | 0.00008 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -7.35 |
| Ali solubility (mg/ml) | 0.0000242 |
| Ali solubility (mol/l) | 4.51E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9 |
| Silicos-it solubility (mg/ml) | 0.00000053 |
| Silicos-it solubility (mol/l) | 9.93E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.56 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.46 |
| Logd | 4.521 |
| Logp | 4.75 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.09% |
| Vdss | 3.024 |
| Fu | 1.85% |
| Cyp1a2-inh | 0.261 |
| Cyp1a2-sub | 0.196 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.116 |
| Cl | 6.198 |
| T12 | 0.074 |
| H-ht | 0.562 |
| Dili | 0.989 |
| Roa | 0.81 |
| Fdamdd | 0.934 |
| Skinsen | 0.524 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.926 |
| Bcf | 1.723 |
| Igc50 | 4.037 |
| Lc50 | 5.755 |
| Lc50dm | 4.206 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.933 |
| Nr-aromatase | 0.988 |
| Nr-er | 0.716 |
| Nr-er-lbd | 0.222 |
| Nr-ppar-gamma | 0.671 |
| Sr-are | 0.907 |
| Sr-atad5 | 0.087 |
| Sr-hse | 0.45 |
| Sr-mmp | 0.878 |
| Sr-p53 | 0.913 |
| Vol | 475.272 |
| Dense | 1.124 |
| Flex | 0.296 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.344 |
| Synth | 2.992 |
| Fsp3 | 0.25 |
| Mce-18 | 70.267 |
| Natural product-likeness | -1.455 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |