| General Information | |
|---|---|
| ZINC ID | ZINC000058575357 |
| Molecular Weight (Da) | 621 |
| SMILES | FC(F)(F)C1(c2nnc(-c3nn(-c4ccccc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)s2)CCC1 |
| Molecular Formula | C25Br1Cl1F3N7S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 149.663 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 38 |
| LogP | 6.444 |
| Activity (Ki) in nM | 74.131 |
| Polar Surface Area (PSA) | 102.55 |
| 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 | 1.183 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.24 |
| Ilogp | 4.1 |
| Xlogp3 | 6.93 |
| Wlogp | 8.36 |
| Mlogp | 4.93 |
| Silicos-it log p | 6.79 |
| Consensus log p | 6.22 |
| Esol log s | -8.12 |
| Esol solubility (mg/ml) | 0.00000472 |
| Esol solubility (mol/l) | 7.60E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.9 |
| Ali solubility (mg/ml) | 0.00000078 |
| Ali solubility (mol/l) | 1.27E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.17 |
| Silicos-it solubility (mg/ml) | 4.21E-08 |
| Silicos-it solubility (mol/l) | 6.78E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.17 |
| 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 | 4.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.907 |
| Logd | 5.022 |
| Logp | 5.743 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 2.49E-05 |
| Ppb | 0.9859 |
| Vdss | 3.454 |
| Fu | 0.0213 |
| Cyp1a2-inh | 0.152 |
| Cyp1a2-sub | 0.15 |
| Cyp2c19-inh | 0.846 |
| Cyp2c19-sub | 0.095 |
| Cl | 3.978 |
| T12 | 0.02 |
| H-ht | 0.571 |
| Dili | 0.991 |
| Roa | 0.81 |
| Fdamdd | 0.545 |
| Skinsen | 0.085 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.62 |
| Bcf | 2.075 |
| Igc50 | 4.325 |
| Lc50 | 6.2 |
| Lc50dm | 4.982 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.23 |
| Nr-ahr | 0.87 |
| Nr-aromatase | 0.993 |
| Nr-er | 0.667 |
| Nr-er-lbd | 0.697 |
| Nr-ppar-gamma | 0.956 |
| Sr-are | 0.946 |
| Sr-atad5 | 0.269 |
| Sr-hse | 0.26 |
| Sr-mmp | 0.977 |
| Sr-p53 | 0.953 |
| Vol | 506.164 |
| Dense | 1.223 |
| Flex | 0.226 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 2 |
| Toxicophores | 2 |
| Qed | 0.203 |
| Synth | 3.209 |
| Fsp3 | 0.24 |
| Mce-18 | 79.032 |
| Natural product-likeness | -1.383 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 2 |
| Gsk | Rejected |
| Goldentriangle | Rejected |