| General Information | |
|---|---|
| ZINC ID | ZINC000049877458 |
| Molecular Weight (Da) | 625 |
| SMILES | FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)o2)CC1 |
| Molecular Formula | C24Br1Cl2F3N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 143.424 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 38 |
| LogP | 6.094 |
| Activity (Ki) in nM | 954.993 |
| Polar Surface Area (PSA) | 87.45 |
| 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 | 1.095 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.02 |
| Xlogp3 | 6.4 |
| Wlogp | 8.09 |
| Mlogp | 5.23 |
| Silicos-it log p | 5.96 |
| Consensus log p | 5.94 |
| Esol log s | -7.81 |
| Esol solubility (mg/ml) | 0.00000963 |
| Esol solubility (mol/l) | 1.54E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.03 |
| Ali solubility (mg/ml) | 0.00000585 |
| Ali solubility (mol/l) | 9.36E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.45 |
| Silicos-it solubility (mg/ml) | 2.24E-08 |
| Silicos-it solubility (mol/l) | 3.59E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.57 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 2 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.93 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.599 |
| Logd | 4.514 |
| Logp | 5.474 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 2.34E-05 |
| Ppb | 0.9787 |
| Vdss | 4.675 |
| Fu | 0.03 |
| Cyp1a2-inh | 0.174 |
| Cyp1a2-sub | 0.166 |
| Cyp2c19-inh | 0.857 |
| Cyp2c19-sub | 0.066 |
| Cl | 5.329 |
| T12 | 0.03 |
| H-ht | 0.379 |
| Dili | 0.991 |
| Roa | 0.904 |
| Fdamdd | 0.848 |
| Skinsen | 0.043 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.961 |
| Bcf | 2.078 |
| Igc50 | 4.653 |
| Lc50 | 6.459 |
| Lc50dm | 4.727 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.189 |
| Nr-ahr | 0.854 |
| Nr-aromatase | 0.995 |
| Nr-er | 0.763 |
| Nr-er-lbd | 0.551 |
| Nr-ppar-gamma | 0.918 |
| Sr-are | 0.93 |
| Sr-atad5 | 0.151 |
| Sr-hse | 0.173 |
| Sr-mmp | 0.926 |
| Sr-p53 | 0.935 |
| Vol | 494.36 |
| Dense | 1.26 |
| Flex | 0.233 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 0.204 |
| Synth | 3.199 |
| Fsp3 | 0.208 |
| Mce-18 | 79.448 |
| Natural product-likeness | -1.418 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |