| General Information | |
|---|---|
| ZINC ID | ZINC000072112706 |
| Molecular Weight (Da) | 520 |
| SMILES | Cc1ncc(C(C)(C)NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)s1 |
| Molecular Formula | C24Cl3N4O1S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 136.65 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 6.777 |
| Activity (Ki) in nM | 12.0226 |
| Polar Surface Area (PSA) | 88.05 |
| 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 | 0.844 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.21 |
| Ilogp | 4.62 |
| Xlogp3 | 6.96 |
| Wlogp | 7.13 |
| Mlogp | 4.5 |
| Silicos-it log p | 7.53 |
| Consensus log p | 6.15 |
| Esol log s | -7.55 |
| Esol solubility (mg/ml) | 0.0000148 |
| Esol solubility (mol/l) | 2.85E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.62 |
| Ali solubility (mg/ml) | 0.00000124 |
| Ali solubility (mol/l) | 2.38E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.1 |
| Silicos-it solubility (mg/ml) | 0.00000004 |
| Silicos-it solubility (mol/l) | 7.89E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.53 |
| 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 | 3.65 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.55 |
| Logd | 4.678 |
| Logp | 5.997 |
| F (20%) | 0.002 |
| F (30%) | 0.153 |
| Mdck | - |
| Ppb | 100.81% |
| Vdss | 2.276 |
| Fu | 1.83% |
| Cyp1a2-inh | 0.257 |
| Cyp1a2-sub | 0.922 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.372 |
| Cl | 2.517 |
| T12 | 0.027 |
| H-ht | 0.547 |
| Dili | 0.974 |
| Roa | 0.172 |
| Fdamdd | 0.824 |
| Skinsen | 0.037 |
| Ec | 0.003 |
| Ei | 0.01 |
| Respiratory | 0.058 |
| Bcf | 3.072 |
| Igc50 | 4.968 |
| Lc50 | 6.265 |
| Lc50dm | 5.779 |
| Nr-ar | 0.001 |
| Nr-ar-lbd | 0.006 |
| Nr-ahr | 0.938 |
| Nr-aromatase | 0.966 |
| Nr-er | 0.861 |
| Nr-er-lbd | 0.039 |
| Nr-ppar-gamma | 0.22 |
| Sr-are | 0.899 |
| Sr-atad5 | 0.554 |
| Sr-hse | 0.639 |
| Sr-mmp | 0.923 |
| Sr-p53 | 0.935 |
| Vol | 477.353 |
| Dense | 1.085 |
| Flex | 0.261 |
| 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 | 0.302 |
| Synth | 2.835 |
| Fsp3 | 0.208 |
| Mce-18 | 27 |
| Natural product-likeness | -1.354 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |