| General Information | |
|---|---|
| ZINC ID | ZINC000028568585 |
| Molecular Weight (Da) | 421 |
| SMILES | O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CC(F)F |
| Molecular Formula | C19Cl2F2N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 103.115 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 5.552 |
| Activity (Ki) in nM | 0.6026 |
| Polar Surface Area (PSA) | 52.71 |
| 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 | 0.967 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 21 |
| Fraction csp3 | 0.11 |
| Ilogp | 3.15 |
| Xlogp3 | 4.96 |
| Wlogp | 5.66 |
| Mlogp | 4.27 |
| Silicos-it log p | 4.53 |
| Consensus log p | 4.51 |
| Esol log s | -5.87 |
| Esol solubility (mg/ml) | 0.000572 |
| Esol solubility (mol/l) | 0.00000136 |
| Esol class | Moderately |
| Ali log s | -5.81 |
| Ali solubility (mg/ml) | 0.00066 |
| Ali solubility (mol/l) | 0.00000157 |
| Ali class | Moderately |
| Silicos-it logsw | -7.6 |
| Silicos-it solubility (mg/ml) | 0.0000105 |
| Silicos-it solubility (mol/l) | 2.49E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 2.96 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.505 |
| Logd | 3.584 |
| Logp | 3.64 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 97.65% |
| Vdss | 0.813 |
| Fu | 2.91% |
| Cyp1a2-inh | 0.726 |
| Cyp1a2-sub | 0.177 |
| Cyp2c19-inh | 0.904 |
| Cyp2c19-sub | 0.129 |
| Cl | 6.305 |
| T12 | 0.126 |
| H-ht | 0.853 |
| Dili | 0.987 |
| Roa | 0.113 |
| Fdamdd | 0.154 |
| Skinsen | 0.447 |
| Ec | 0.003 |
| Ei | 0.053 |
| Respiratory | 0.686 |
| Bcf | 2.15 |
| Igc50 | 4.871 |
| Lc50 | 6.426 |
| Lc50dm | 5.722 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.04 |
| Nr-ahr | 0.804 |
| Nr-aromatase | 0.958 |
| Nr-er | 0.059 |
| Nr-er-lbd | 0.004 |
| Nr-ppar-gamma | 0.842 |
| Sr-are | 0.854 |
| Sr-atad5 | 0.019 |
| Sr-hse | 0.577 |
| Sr-mmp | 0.856 |
| Sr-p53 | 0.848 |
| Vol | 371.924 |
| Dense | 1.129 |
| Flex | 0.174 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.475 |
| Synth | 2.628 |
| Fsp3 | 0.105 |
| Mce-18 | 23 |
| Natural product-likeness | -1.596 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |