| General Information | |
|---|---|
| ZINC ID | ZINC000043100773 |
| Molecular Weight (Da) | 510 |
| SMILES | CSc1c(C(=O)NN2CCCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl3N4O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.442 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 7.445 |
| Activity (Ki) in nM | 1.2589 |
| Polar Surface Area (PSA) | 75.46 |
| 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 | 0.901 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.37 |
| Xlogp3 | 7.11 |
| Wlogp | 6.36 |
| Mlogp | 5.42 |
| Silicos-it log p | 5.4 |
| Consensus log p | 5.73 |
| Esol log s | -7.48 |
| Esol solubility (mg/ml) | 0.000017 |
| Esol solubility (mol/l) | 3.33E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.51 |
| Ali solubility (mg/ml) | 0.00000156 |
| Ali solubility (mol/l) | 3.06E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.6 |
| Silicos-it solubility (mg/ml) | 0.00000127 |
| Silicos-it solubility (mol/l) | 2.49E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.36 |
| 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 | 3.67 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.106 |
| Logd | 4.746 |
| Logp | 5.898 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.74% |
| Vdss | 0.534 |
| Fu | 1.31% |
| Cyp1a2-inh | 0.515 |
| Cyp1a2-sub | 0.621 |
| Cyp2c19-inh | 0.874 |
| Cyp2c19-sub | 0.527 |
| Cl | 3.392 |
| T12 | 0.022 |
| H-ht | 0.667 |
| Dili | 0.955 |
| Roa | 0.201 |
| Fdamdd | 0.915 |
| Skinsen | 0.05 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.611 |
| Bcf | 2.605 |
| Igc50 | 5.105 |
| Lc50 | 6.126 |
| Lc50dm | 6.25 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.889 |
| Nr-aromatase | 0.944 |
| Nr-er | 0.773 |
| Nr-er-lbd | 0.013 |
| Nr-ppar-gamma | 0.195 |
| Sr-are | 0.924 |
| Sr-atad5 | 0.102 |
| Sr-hse | 0.579 |
| Sr-mmp | 0.948 |
| Sr-p53 | 0.926 |
| Vol | 465.33 |
| Dense | 1.092 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.387 |
| Synth | 2.702 |
| Fsp3 | 0.304 |
| Mce-18 | 55.2 |
| Natural product-likeness | -1.325 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |