| General Information | |
|---|---|
| ZINC ID | ZINC000103208713 |
| Molecular Weight (Da) | 371 |
| SMILES | FCCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)n1 |
| 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 | 79.4328 |
| 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 | 0.777 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.12 |
| Ilogp | 3.45 |
| Xlogp3 | 5.73 |
| Wlogp | 5.96 |
| Mlogp | 3.89 |
| Silicos-it log p | 5.5 |
| Consensus log p | 4.91 |
| Esol log s | -6.03 |
| Esol solubility (mg/ml) | 0.000345 |
| Esol solubility (mol/l) | 0.00000093 |
| Esol class | Poorly sol |
| Ali log s | -6.14 |
| Ali solubility (mg/ml) | 0.000267 |
| Ali solubility (mol/l) | 0.00000072 |
| Ali class | Poorly sol |
| 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) | -4.49 |
| Lipinski number of violations | 0 |
| 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 | 3.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.472 |
| Logd | 4.274 |
| Logp | 5.371 |
| F (20%) | 0.003 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.83% |
| Vdss | 2.041 |
| Fu | 1.69% |
| Cyp1a2-inh | 0.935 |
| Cyp1a2-sub | 0.247 |
| Cyp2c19-inh | 0.908 |
| Cyp2c19-sub | 0.068 |
| Cl | 11.502 |
| T12 | 0.01 |
| H-ht | 0.147 |
| Dili | 0.98 |
| Roa | 0.744 |
| Fdamdd | 0.761 |
| Skinsen | 0.025 |
| Ec | 0.003 |
| Ei | 0.101 |
| Respiratory | 0.955 |
| Bcf | 3.983 |
| Igc50 | 4.951 |
| Lc50 | 7.138 |
| Lc50dm | 5.745 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.098 |
| Nr-ahr | 0.182 |
| Nr-aromatase | 0.352 |
| Nr-er | 0.702 |
| Nr-er-lbd | 0.079 |
| Nr-ppar-gamma | 0.172 |
| Sr-are | 0.879 |
| Sr-atad5 | 0.251 |
| Sr-hse | 0.009 |
| Sr-mmp | 0.673 |
| Sr-p53 | 0.789 |
| 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 | 2.464 |
| Fsp3 | 0.125 |
| Mce-18 | 17 |
| Natural product-likeness | -1.215 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |