| General Information | |
|---|---|
| ZINC ID | ZINC000098084462 |
| Molecular Weight (Da) | 464 |
| SMILES | Cc1c(C(=O)Nc2ccc(-c3ccsc3)cc2)nn(CCCCCCl)c1-c1ccccc1 |
| Molecular Formula | C26Cl1N3O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.483 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 32 |
| LogP | 6.235 |
| Activity (Ki) in nM | 19.9526 |
| Polar Surface Area (PSA) | 75.16 |
| 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 | 1.226 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.7 |
| Xlogp3 | 6.33 |
| Wlogp | 7.06 |
| Mlogp | 4.52 |
| Silicos-it log p | 7.41 |
| Consensus log p | 6 |
| Esol log s | -6.55 |
| Esol solubility (mg/ml) | 0.00013 |
| Esol solubility (mol/l) | 0.00000028 |
| Esol class | Poorly sol |
| Ali log s | -7.7 |
| Ali solubility (mg/ml) | 0.0000093 |
| Ali solubility (mol/l) | 0.00000002 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.12 |
| Silicos-it solubility (mg/ml) | 3.54E-08 |
| Silicos-it solubility (mol/l) | 7.62E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.64 |
| 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 | 1 |
| Leadlikeness number of violations | 3 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.968 |
| Logd | 4.792 |
| Logp | 6.227 |
| F (20%) | 0.031 |
| F (30%) | 0.011 |
| Mdck | - |
| Ppb | 99.82% |
| Vdss | 1.732 |
| Fu | 0.68% |
| Cyp1a2-inh | 0.35 |
| Cyp1a2-sub | 0.228 |
| Cyp2c19-inh | 0.757 |
| Cyp2c19-sub | 0.061 |
| Cl | 6.282 |
| T12 | 0.021 |
| H-ht | 0.953 |
| Dili | 0.926 |
| Roa | 0.688 |
| Fdamdd | 0.541 |
| Skinsen | 0.093 |
| Ec | 0.003 |
| Ei | 0.114 |
| Respiratory | 0.888 |
| Bcf | 2.26 |
| Igc50 | 5.269 |
| Lc50 | 7.018 |
| Lc50dm | 6.28 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.231 |
| Nr-ahr | 0.878 |
| Nr-aromatase | 0.937 |
| Nr-er | 0.93 |
| Nr-er-lbd | 0.8 |
| Nr-ppar-gamma | 0.991 |
| Sr-are | 0.933 |
| Sr-atad5 | 0.611 |
| Sr-hse | 0.683 |
| Sr-mmp | 0.971 |
| Sr-p53 | 0.943 |
| Vol | 470.526 |
| Dense | 0.984 |
| Flex | 0.435 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 5 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.21 |
| Synth | 2.424 |
| Fsp3 | 0.231 |
| Mce-18 | 21 |
| Natural product-likeness | -1.66 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |