| General Information | |
|---|---|
| ZINC ID | ZINC000040395463 |
| Molecular Weight (Da) | 472 |
| SMILES | Cc1c(C(=O)NN2CCOCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1 |
| Molecular Formula | C19Cl3N4O2S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 117.667 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 5.39 |
| Activity (Ki) in nM | 7413.102 |
| Polar Surface Area (PSA) | 87.63 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 0.79079353 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.13 |
| Xlogp3 | 5.32 |
| Wlogp | 4.47 |
| Mlogp | 3.67 |
| Silicos-it log p | 5.07 |
| Consensus log p | 4.53 |
| Esol log s | -6.19 |
| Esol solubility (mg/ml) | 0.000301 |
| Esol solubility (mol/l) | 0.00000063 |
| Esol class | Poorly sol |
| Ali log s | -6.91 |
| Ali solubility (mg/ml) | 0.0000578 |
| Ali solubility (mol/l) | 0.00000012 |
| Ali class | Poorly sol |
| Silicos-it logsw | -6.99 |
| Silicos-it solubility (mg/ml) | 0.0000485 |
| Silicos-it solubility (mol/l) | 0.0000001 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.4 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| 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 | 3.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -5.597 |
| Logd | 4.106 |
| Logp | 4.38 |
| F (20%) | 0.002 |
| F (30%) | 0.018 |
| Mdck | 7.99E-06 |
| Ppb | 0.9973 |
| Vdss | 0.794 |
| Fu | 0.0157 |
| Cyp1a2-inh | 0.167 |
| Cyp1a2-sub | 0.677 |
| Cyp2c19-inh | 0.917 |
| Cyp2c19-sub | 0.867 |
| Cl | 8.209 |
| T12 | 0.028 |
| H-ht | 0.93 |
| Dili | 0.971 |
| Roa | 0.636 |
| Fdamdd | 0.055 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.806 |
| Bcf | 2.021 |
| Igc50 | 4.1 |
| Lc50 | 5.847 |
| Lc50dm | 5.295 |
| Nr-ar | 0.008 |
| Nr-ar-lbd | 0.099 |
| Nr-ahr | 0.964 |
| Nr-aromatase | 0.926 |
| Nr-er | 0.894 |
| Nr-er-lbd | 0.032 |
| Nr-ppar-gamma | 0.837 |
| Sr-are | 0.926 |
| Sr-atad5 | 0.802 |
| Sr-hse | 0.61 |
| Sr-mmp | 0.923 |
| Sr-p53 | 0.962 |
| Vol | 407.572 |
| Dense | 1.153 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.591 |
| Synth | 2.73 |
| Fsp3 | 0.263 |
| Mce-18 | 53.667 |
| Natural product-likeness | -1.843 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |