| General Information | |
|---|---|
| ZINC ID | ZINC000103210390 |
| Molecular Weight (Da) | 371 |
| SMILES | FCCn1nnc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C16Cl3F1N3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 92.114 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 23 |
| LogP | 6.118 |
| Activity (Ki) in nM | 416.869 |
| Polar Surface Area (PSA) | 30.71 |
| 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 | 0.7094534 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.12 |
| Ilogp | 3.04 |
| Xlogp3 | 5.17 |
| Wlogp | 5.96 |
| Mlogp | 4.71 |
| Silicos-it log p | 5.5 |
| Consensus log p | 4.87 |
| Esol log s | -5.68 |
| Esol solubility (mg/ml) | 0.000778 |
| Esol solubility (mol/l) | 0.0000021 |
| Esol class | Moderately |
| Ali log s | -5.56 |
| Ali solubility (mg/ml) | 0.00102 |
| Ali solubility (mol/l) | 0.00000275 |
| Ali class | Moderately |
| Silicos-it logsw | -7.95 |
| Silicos-it solubility (mg/ml) | 0.00000412 |
| Silicos-it solubility (mol/l) | 1.11E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.89 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| 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 | -6.305 |
| Logd | 4.031 |
| Logp | 5.057 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | - |
| Ppb | 99.52% |
| Vdss | 1.878 |
| Fu | 1.75% |
| Cyp1a2-inh | 0.921 |
| Cyp1a2-sub | 0.434 |
| Cyp2c19-inh | 0.887 |
| Cyp2c19-sub | 0.066 |
| Cl | 9.298 |
| T12 | 0.021 |
| H-ht | 0.09 |
| Dili | 0.951 |
| Roa | 0.863 |
| Fdamdd | 0.768 |
| Skinsen | 0.02 |
| Ec | 0.003 |
| Ei | 0.306 |
| Respiratory | 0.973 |
| Bcf | 3.941 |
| Igc50 | 5.095 |
| Lc50 | 7.221 |
| Lc50dm | 6.223 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.032 |
| Nr-aromatase | 0.761 |
| Nr-er | 0.543 |
| Nr-er-lbd | 0.232 |
| Nr-ppar-gamma | 0.305 |
| Sr-are | 0.732 |
| Sr-atad5 | 0.01 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.828 |
| Sr-p53 | 0.237 |
| Vol | 323.222 |
| Dense | 1.142 |
| Flex | 0.235 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.603 |
| Synth | 2.426 |
| Fsp3 | 0.125 |
| Mce-18 | 17 |
| Natural product-likeness | -1.592 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |