| General Information | |
|---|---|
| ZINC ID | ZINC000035862850 |
| Molecular Weight (Da) | 470 |
| SMILES | Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)s1 |
| Molecular Formula | C20Cl3N4O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 120.733 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.619 |
| Activity (Ki) in nM | 50.1187 |
| 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 | 0.896 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 16 |
| Fraction csp3 | 0.3 |
| Ilogp | 4.37 |
| Xlogp3 | 6.54 |
| Wlogp | 5.62 |
| Mlogp | 4.7 |
| Silicos-it log p | 5.7 |
| Consensus log p | 5.39 |
| Esol log s | -6.95 |
| Esol solubility (mg/ml) | 0.0000526 |
| Esol solubility (mol/l) | 0.00000011 |
| Esol class | Poorly sol |
| Ali log s | -7.98 |
| Ali solubility (mg/ml) | 0.00000487 |
| Ali solubility (mol/l) | 1.04E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.53 |
| Silicos-it solubility (mg/ml) | 0.0000139 |
| Silicos-it solubility (mol/l) | 2.96E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.52 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.163 |
| Logd | 4.671 |
| Logp | 5.405 |
| F (20%) | 0.002 |
| F (30%) | 0.054 |
| Mdck | - |
| Ppb | 100.13% |
| Vdss | 1.375 |
| Fu | 1.57% |
| Cyp1a2-inh | 0.205 |
| Cyp1a2-sub | 0.882 |
| Cyp2c19-inh | 0.899 |
| Cyp2c19-sub | 0.839 |
| Cl | 6.16 |
| T12 | 0.014 |
| H-ht | 0.944 |
| Dili | 0.961 |
| Roa | 0.614 |
| Fdamdd | 0.212 |
| Skinsen | 0.067 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.858 |
| Bcf | 2.294 |
| Igc50 | 4.806 |
| Lc50 | 6.229 |
| Lc50dm | 5.701 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.055 |
| Nr-ahr | 0.964 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.885 |
| Nr-er-lbd | 0.016 |
| Nr-ppar-gamma | 0.859 |
| Sr-are | 0.938 |
| Sr-atad5 | 0.813 |
| Sr-hse | 0.744 |
| Sr-mmp | 0.96 |
| Sr-p53 | 0.972 |
| Vol | 416.078 |
| Dense | 1.125 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.51 |
| Synth | 2.673 |
| Fsp3 | 0.3 |
| Mce-18 | 54.846 |
| Natural product-likeness | -1.672 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |