| General Information | |
|---|---|
| ZINC ID | ZINC000049771352 |
| Molecular Weight (Da) | 558 |
| SMILES | N#CCc1c(C(=O)NCc2ccc(Br)cc2F)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C25Br1Cl2F1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.484 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 34 |
| LogP | 6.949 |
| Activity (Ki) in nM | 0.5129 |
| Polar Surface Area (PSA) | 70.71 |
| 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 | 1.101 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.08 |
| Ilogp | 4.5 |
| Xlogp3 | 6.36 |
| Wlogp | 7.01 |
| Mlogp | 5.05 |
| Silicos-it log p | 6.86 |
| Consensus log p | 5.96 |
| Esol log s | -7.35 |
| Esol solubility (mg/ml) | 0.0000251 |
| Esol solubility (mol/l) | 0.00000004 |
| Esol class | Poorly sol |
| Ali log s | -7.64 |
| Ali solubility (mg/ml) | 0.0000129 |
| Ali solubility (mol/l) | 2.31E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.97 |
| Silicos-it solubility (mg/ml) | 5.95E-09 |
| Silicos-it solubility (mol/l) | 1.07E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.19 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| 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 | 2 |
| Synthetic accessibility | 3.32 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.157 |
| Logd | 4.459 |
| Logp | 5.894 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 98.89% |
| Vdss | 0.891 |
| Fu | 1.41% |
| Cyp1a2-inh | 0.407 |
| Cyp1a2-sub | 0.157 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.066 |
| Cl | 2.877 |
| T12 | 0.027 |
| H-ht | 0.184 |
| Dili | 0.971 |
| Roa | 0.876 |
| Fdamdd | 0.879 |
| Skinsen | 0.032 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.352 |
| Bcf | 2.264 |
| Igc50 | 5.086 |
| Lc50 | 6.83 |
| Lc50dm | 6.552 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.147 |
| Nr-ahr | 0.826 |
| Nr-aromatase | 0.913 |
| Nr-er | 0.604 |
| Nr-er-lbd | 0.022 |
| Nr-ppar-gamma | 0.693 |
| Sr-are | 0.801 |
| Sr-atad5 | 0.143 |
| Sr-hse | 0.44 |
| Sr-mmp | 0.919 |
| Sr-p53 | 0.942 |
| Vol | 478.37 |
| Dense | 1.162 |
| Flex | 0.28 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.285 |
| Synth | 2.548 |
| Fsp3 | 0.08 |
| Mce-18 | 24 |
| Natural product-likeness | -1.791 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |