| General Information | |
|---|---|
| ZINC ID | ZINC000049067485 |
| Molecular Weight (Da) | 510 |
| SMILES | CCSc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl3N4O1S1 |
| Action | Inverse Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.589 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 7.337 |
| Activity (Ki) in nM | 2.5119 |
| 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 | 0.843 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.48 |
| Xlogp3 | 7.12 |
| Wlogp | 6.36 |
| Mlogp | 5.42 |
| Silicos-it log p | 5.56 |
| Consensus log p | 5.79 |
| Esol log s | -7.42 |
| Esol solubility (mg/ml) | 0.0000195 |
| Esol solubility (mol/l) | 3.82E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.52 |
| Ali solubility (mg/ml) | 0.00000152 |
| Ali solubility (mol/l) | 2.99E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.73 |
| Silicos-it solubility (mg/ml) | 0.00000094 |
| Silicos-it solubility (mol/l) | 1.86E-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 | 3.74 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.145 |
| Logd | 4.762 |
| Logp | 5.808 |
| F (20%) | 0.001 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 100.16% |
| Vdss | 0.578 |
| Fu | 1.02% |
| Cyp1a2-inh | 0.486 |
| Cyp1a2-sub | 0.761 |
| Cyp2c19-inh | 0.844 |
| Cyp2c19-sub | 0.537 |
| Cl | 3.512 |
| T12 | 0.024 |
| H-ht | 0.697 |
| Dili | 0.959 |
| Roa | 0.161 |
| Fdamdd | 0.907 |
| Skinsen | 0.049 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.42 |
| Bcf | 2.312 |
| Igc50 | 5.084 |
| Lc50 | 6.446 |
| Lc50dm | 6.558 |
| Nr-ar | 0.018 |
| Nr-ar-lbd | 0.007 |
| Nr-ahr | 0.879 |
| Nr-aromatase | 0.936 |
| Nr-er | 0.648 |
| Nr-er-lbd | 0.019 |
| Nr-ppar-gamma | 0.712 |
| Sr-are | 0.918 |
| Sr-atad5 | 0.088 |
| Sr-hse | 0.843 |
| Sr-mmp | 0.946 |
| Sr-p53 | 0.946 |
| Vol | 465.33 |
| Dense | 1.092 |
| Flex | 0.292 |
| 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 | 0.374 |
| Synth | 2.742 |
| Fsp3 | 0.304 |
| Mce-18 | 53.667 |
| Natural product-likeness | -1.483 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |