| General Information | |
|---|---|
| ZINC ID | ZINC000040866426 |
| Molecular Weight (Da) | 488 |
| SMILES | Cc1c(-c2nnc(C(C)(C)C)s2)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1 |
| Molecular Formula | C22Br1Cl1N4S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.446 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 7.031 |
| Activity (Ki) in nM | 10.7152 |
| Polar Surface Area (PSA) | 71.84 |
| 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 | 1.204 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.56 |
| Xlogp3 | 6.9 |
| Wlogp | 7.08 |
| Mlogp | 4.89 |
| Silicos-it log p | 7.2 |
| Consensus log p | 6.12 |
| Esol log s | -7.51 |
| Esol solubility (mg/ml) | 0.0000151 |
| Esol solubility (mol/l) | 0.00000003 |
| Esol class | Poorly sol |
| Ali log s | -8.22 |
| Ali solubility (mg/ml) | 0.00000294 |
| Ali solubility (mol/l) | 6.03E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.39 |
| Silicos-it solubility (mg/ml) | 0.0000002 |
| Silicos-it solubility (mol/l) | 4.11E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.38 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.91 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.506 |
| Logd | 5.125 |
| Logp | 6.164 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.94% |
| Vdss | 2.25 |
| Fu | 4.66% |
| Cyp1a2-inh | 0.491 |
| Cyp1a2-sub | 0.724 |
| Cyp2c19-inh | 0.741 |
| Cyp2c19-sub | 0.368 |
| Cl | 0.759 |
| T12 | 0.021 |
| H-ht | 0.258 |
| Dili | 0.95 |
| Roa | 0.414 |
| Fdamdd | 0.69 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.06 |
| Respiratory | 0.093 |
| Bcf | 3.314 |
| Igc50 | 4.847 |
| Lc50 | 5.952 |
| Lc50dm | 5.842 |
| Nr-ar | 0.134 |
| Nr-ar-lbd | 0.635 |
| Nr-ahr | 0.195 |
| Nr-aromatase | 0.926 |
| Nr-er | 0.857 |
| Nr-er-lbd | 0.566 |
| Nr-ppar-gamma | 0.357 |
| Sr-are | 0.939 |
| Sr-atad5 | 0.481 |
| Sr-hse | 0.192 |
| Sr-mmp | 0.952 |
| Sr-p53 | 0.832 |
| Vol | 425.468 |
| Dense | 1.142 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.31 |
| Synth | 2.632 |
| Fsp3 | 0.227 |
| Mce-18 | 25 |
| Natural product-likeness | -1.532 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |