| General Information | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028568463 |
| Molecular Weight (Da) | 441 |
| SMILES | O=C1[C@@H]2N=C(c3ccccc3Cl)N(c3ccc(Cl)cc3)[C@@H]2N=CN1CC(F)(F)F |
| Molecular Formula | C19Cl2F3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028568463 |
| Molar Refractivity | 103.138 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.241 |
| Activity (Ki) in nM | 1 |
| Polar Surface Area (PSA) | 48.27 |
| Pharmacokinetic Properties | |
|---|---|
| ZINC ID/ Molecule Name | ZINC000028568463 |
| 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 | + |
| Oatp2b1 inhibitor | - |
| Oatp1b1 inhibitor | + |
| Oatp1b3 inhibitor | + |
| Mate1 inhibitor | - |
| Oct2 inhibitor | - |
| Bsep inhibitor | + |
| 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 | 0.998 |
| Pharmacokinetic Properties | |
|---|---|
| Number of aromatic heavy atoms | 12 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.12 |
| Xlogp3 | 4.33 |
| Wlogp | 4.13 |
| Mlogp | 4.73 |
| Silicos-it log p | 4.62 |
| Consensus log p | 4.18 |
| Esol log s | -5.35 |
| Esol solubility (mg/ml) | 0.00199 |
| Esol solubility (mol/l) | 0.00000451 |
| Esol class | Moderately |
| Ali log s | -5.06 |
| Ali solubility (mg/ml) | 0.00386 |
| Ali solubility (mol/l) | 0.00000875 |
| Ali class | Moderately |
| Silicos-it logsw | -6.65 |
| Silicos-it solubility (mg/ml) | 0.0000986 |
| Silicos-it solubility (mol/l) | 0.00000022 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.92 |
| 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 | 4.28 |
| Pharmacokinetic Properties | |
|---|---|
| Logs | -4.946 |
| Logd | 3.647 |
| Logp | 4.165 |
| F (20%) | 0.004 |
| F (30%) | 0.014 |
| Mdck | - |
| Ppb | 95.08% |
| Vdss | 1.787 |
| Fu | 4.24% |
| Cyp1a2-inh | 0.28 |
| Cyp1a2-sub | 0.837 |
| Cyp2c19-inh | 0.719 |
| Cyp2c19-sub | 0.827 |
| Cl | 1.756 |
| T12 | 0.023 |
| H-ht | 0.451 |
| Dili | 0.969 |
| Roa | 0.982 |
| Fdamdd | 0.952 |
| Skinsen | 0.187 |
| Ec | 0.003 |
| Ei | 0.015 |
| Respiratory | 0.884 |
| Bcf | 2.775 |
| Igc50 | 4.483 |
| Lc50 | 6.366 |
| Lc50dm | 6.404 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.01 |
| Nr-ahr | 0.908 |
| Nr-aromatase | 0.865 |
| Nr-er | 0.669 |
| Nr-er-lbd | 0.02 |
| Nr-ppar-gamma | 0.042 |
| Sr-are | 0.81 |
| Sr-atad5 | 0.06 |
| Sr-hse | 0.027 |
| Sr-mmp | 0.872 |
| Sr-p53 | 0.806 |
| Vol | 380.628 |
| Dense | 1.156 |
| Flex | 0.174 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.71 |
| Synth | 3.813 |
| Fsp3 | 0.211 |
| Mce-18 | 79.348 |
| Natural product-likeness | -0.851 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |