| General Information | |
|---|---|
| ZINC ID | ZINC000072112045 |
| Molecular Weight (Da) | 592 |
| SMILES | CCOC(=O)c1sc(C(C)(C)NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)nc1C |
| Molecular Formula | C27Cl3N4O3S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 152.388 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 38 |
| LogP | 7.41 |
| Activity (Ki) in nM | 21.8776 |
| Polar Surface Area (PSA) | 114.35 |
| 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 | 0.922 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.26 |
| Ilogp | 5.33 |
| Xlogp3 | 7.52 |
| Wlogp | 7.31 |
| Mlogp | 4.48 |
| Silicos-it log p | 7.98 |
| Consensus log p | 6.52 |
| Esol log s | -8.08 |
| Esol solubility (mg/ml) | 0.0000049 |
| Esol solubility (mol/l) | 8.28E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.76 |
| Ali solubility (mg/ml) | 0.0000001 |
| Ali solubility (mol/l) | 1.75E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.49 |
| Silicos-it solubility (mg/ml) | 0.00000001 |
| Silicos-it solubility (mol/l) | 3.21E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.57 |
| 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 | 3 |
| Synthetic accessibility | 4.16 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.156 |
| Logd | 4.9 |
| Logp | 6.309 |
| F (20%) | 0.002 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 101.60% |
| Vdss | 1.122 |
| Fu | 1.79% |
| Cyp1a2-inh | 0.194 |
| Cyp1a2-sub | 0.879 |
| Cyp2c19-inh | 0.876 |
| Cyp2c19-sub | 0.138 |
| Cl | 1.918 |
| T12 | 0.012 |
| H-ht | 0.168 |
| Dili | 0.977 |
| Roa | 0.102 |
| Fdamdd | 0.725 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.023 |
| Bcf | 2 |
| Igc50 | 5.062 |
| Lc50 | 6.14 |
| Lc50dm | 5.831 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.712 |
| Nr-ahr | 0.978 |
| Nr-aromatase | 0.977 |
| Nr-er | 0.923 |
| Nr-er-lbd | 0.525 |
| Nr-ppar-gamma | 0.921 |
| Sr-are | 0.953 |
| Sr-atad5 | 0.786 |
| Sr-hse | 0.776 |
| Sr-mmp | 0.954 |
| Sr-p53 | 0.981 |
| Vol | 544.185 |
| Dense | 1.084 |
| Flex | 0.375 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.226 |
| Synth | 2.828 |
| Fsp3 | 0.259 |
| Mce-18 | 29 |
| Natural product-likeness | -1.524 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |