| General Information | |
|---|---|
| ZINC ID | ZINC000058575341 |
| Molecular Weight (Da) | 589 |
| SMILES | CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Br)cc3)c2Cn2cncn2)s1 |
| Molecular Formula | C24Br1Cl2N7S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 150.737 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 35 |
| LogP | 6.568 |
| Activity (Ki) in nM | 426.58 |
| 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 | 1.046 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 27 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.25 |
| Xlogp3 | 7.03 |
| Wlogp | 7.06 |
| Mlogp | 4.91 |
| Silicos-it log p | 6.59 |
| Consensus log p | 5.97 |
| Esol log s | -8.1 |
| Esol solubility (mg/ml) | 0.00000471 |
| Esol solubility (mol/l) | 7.99E-09 |
| Esol class | Poorly sol |
| Ali log s | -9 |
| Ali solubility (mg/ml) | 0.00000059 |
| Ali solubility (mol/l) | 0 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.05 |
| Silicos-it solubility (mg/ml) | 0.00000005 |
| Silicos-it solubility (mol/l) | 8.83E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.9 |
| 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 | 4.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.099 |
| Logd | 5.419 |
| Logp | 5.967 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 2.87E-05 |
| Ppb | 0.9816 |
| Vdss | 3.009 |
| Fu | 0.0375 |
| Cyp1a2-inh | 0.262 |
| Cyp1a2-sub | 0.158 |
| Cyp2c19-inh | 0.896 |
| Cyp2c19-sub | 0.097 |
| Cl | 2.933 |
| T12 | 0.026 |
| H-ht | 0.294 |
| Dili | 0.993 |
| Roa | 0.434 |
| Fdamdd | 0.231 |
| Skinsen | 0.157 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.227 |
| Bcf | 2.48 |
| Igc50 | 4.796 |
| Lc50 | 6.701 |
| Lc50dm | 4.933 |
| Nr-ar | 0.017 |
| Nr-ar-lbd | 0.301 |
| Nr-ahr | 0.873 |
| Nr-aromatase | 0.995 |
| Nr-er | 0.798 |
| Nr-er-lbd | 0.729 |
| Nr-ppar-gamma | 0.928 |
| Sr-are | 0.944 |
| Sr-atad5 | 0.142 |
| Sr-hse | 0.303 |
| Sr-mmp | 0.978 |
| Sr-p53 | 0.913 |
| Vol | 494.432 |
| Dense | 1.187 |
| Flex | 0.222 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.22 |
| Synth | 2.962 |
| Fsp3 | 0.208 |
| Mce-18 | 30 |
| Natural product-likeness | -1.809 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |