| General Information | |
|---|---|
| ZINC ID | ZINC000042922659 |
| Molecular Weight (Da) | 581 |
| SMILES | FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)o2)CC1 |
| Molecular Formula | C24Cl3F3N7O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.606 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 38 |
| LogP | 6.01 |
| Activity (Ki) in nM | 1737.801 |
| 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 | 1.028 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.21 |
| Ilogp | 3.84 |
| Xlogp3 | 6.34 |
| Wlogp | 7.98 |
| Mlogp | 5.13 |
| Silicos-it log p | 5.92 |
| Consensus log p | 5.84 |
| Esol log s | -7.5 |
| Esol solubility (mg/ml) | 0.0000184 |
| Esol solubility (mol/l) | 3.17E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.97 |
| Ali solubility (mg/ml) | 0.00000627 |
| Ali solubility (mol/l) | 1.08E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.27 |
| Silicos-it solubility (mg/ml) | 3.13E-08 |
| Silicos-it solubility (mol/l) | 5.40E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.34 |
| 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 | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.517 |
| Logd | 4.647 |
| Logp | 5.32 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 2.00E-05 |
| Ppb | 0.9753 |
| Vdss | 4.502 |
| Fu | 0.0202 |
| Cyp1a2-inh | 0.179 |
| Cyp1a2-sub | 0.231 |
| Cyp2c19-inh | 0.872 |
| Cyp2c19-sub | 0.065 |
| Cl | 6.522 |
| T12 | 0.035 |
| H-ht | 0.432 |
| Dili | 0.991 |
| Roa | 0.842 |
| Fdamdd | 0.85 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.966 |
| Bcf | 2.154 |
| Igc50 | 4.501 |
| Lc50 | 6.183 |
| Lc50dm | 4.461 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.292 |
| Nr-ahr | 0.876 |
| Nr-aromatase | 0.996 |
| Nr-er | 0.84 |
| Nr-er-lbd | 0.713 |
| Nr-ppar-gamma | 0.925 |
| Sr-are | 0.943 |
| Sr-atad5 | 0.114 |
| Sr-hse | 0.133 |
| Sr-mmp | 0.925 |
| Sr-p53 | 0.941 |
| Vol | 490.287 |
| Dense | 1.181 |
| 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 | 0.22 |
| Synth | 3.165 |
| Fsp3 | 0.208 |
| Mce-18 | 79.448 |
| Natural product-likeness | -1.353 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |