| General Information | |
|---|---|
| ZINC ID | ZINC000040879097 |
| Molecular Weight (Da) | 496 |
| SMILES | Cc1c(C(=O)NN2C[C@H]3CCC[C@@H]3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1 |
| Molecular Formula | C22Cl3N4O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 127.875 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 6.886 |
| Activity (Ki) in nM | 794.328 |
| Polar Surface Area (PSA) | 78.4 |
| 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 | 1.03614342 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.36 |
| Ilogp | 3.99 |
| Xlogp3 | 7.01 |
| Wlogp | 5.87 |
| Mlogp | 5.12 |
| Silicos-it log p | 5.75 |
| Consensus log p | 5.55 |
| Esol log s | -7.38 |
| Esol solubility (mg/ml) | 0.0000206 |
| Esol solubility (mol/l) | 4.14E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.47 |
| Ali solubility (mg/ml) | 0.00000167 |
| Ali solubility (mol/l) | 3.37E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.59 |
| Silicos-it solubility (mg/ml) | 0.0000127 |
| Silicos-it solubility (mol/l) | 2.57E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.35 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 4.51 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.47 |
| Logd | 5.032 |
| Logp | 5.938 |
| F (20%) | 0.003 |
| F (30%) | 0.023 |
| Mdck | - |
| Ppb | 100.11% |
| Vdss | 1.161 |
| Fu | 1.65% |
| Cyp1a2-inh | 0.233 |
| Cyp1a2-sub | 0.914 |
| Cyp2c19-inh | 0.928 |
| Cyp2c19-sub | 0.892 |
| Cl | 5.971 |
| T12 | 0.01 |
| H-ht | 0.98 |
| Dili | 0.968 |
| Roa | 0.479 |
| Fdamdd | 0.554 |
| Skinsen | 0.358 |
| Ec | 0.003 |
| Ei | 0.012 |
| Respiratory | 0.887 |
| Bcf | 2.419 |
| Igc50 | 4.936 |
| Lc50 | 6.292 |
| Lc50dm | 5.789 |
| Nr-ar | 0.047 |
| Nr-ar-lbd | 0.521 |
| Nr-ahr | 0.963 |
| Nr-aromatase | 0.928 |
| Nr-er | 0.901 |
| Nr-er-lbd | 0.028 |
| Nr-ppar-gamma | 0.778 |
| Sr-are | 0.958 |
| Sr-atad5 | 0.846 |
| Sr-hse | 0.863 |
| Sr-mmp | 0.977 |
| Sr-p53 | 0.972 |
| Vol | 442.114 |
| Dense | 1.117 |
| Flex | 0.192 |
| Nstereo | 2 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.466 |
| Synth | 3.578 |
| Fsp3 | 0.364 |
| Mce-18 | 97.067 |
| Natural product-likeness | -1.328 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |