| General Information | |
|---|---|
| ZINC ID | ZINC000040874852 |
| Molecular Weight (Da) | 492 |
| SMILES | CCC[C@H](C)c1nnc(-c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)c2C)s1 |
| Molecular Formula | C23Cl3N4S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.292 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 8.107 |
| Activity (Ki) in nM | 12.5893 |
| Polar Surface Area (PSA) | 71.84 |
| 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 | 1.014 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.97 |
| Xlogp3 | 7.82 |
| Wlogp | 8.23 |
| Mlogp | 5.46 |
| Silicos-it log p | 8.35 |
| Consensus log p | 6.97 |
| Esol log s | -7.95 |
| Esol solubility (mg/ml) | 0.00000558 |
| Esol solubility (mol/l) | 1.13E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.17 |
| Ali solubility (mg/ml) | 0.00000032 |
| Ali solubility (mol/l) | 6.69E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.18 |
| Silicos-it solubility (mg/ml) | 3.22E-08 |
| Silicos-it solubility (mol/l) | 6.55E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.75 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| 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 | -7.368 |
| Logd | 5.756 |
| Logp | 6.951 |
| F (20%) | 0.001 |
| F (30%) | 0.52 |
| Mdck | - |
| Ppb | 99.96% |
| Vdss | 2.411 |
| Fu | 2.34% |
| Cyp1a2-inh | 0.69 |
| Cyp1a2-sub | 0.651 |
| Cyp2c19-inh | 0.79 |
| Cyp2c19-sub | 0.101 |
| Cl | 1.818 |
| T12 | 0.005 |
| H-ht | 0.283 |
| Dili | 0.904 |
| Roa | 0.308 |
| Fdamdd | 0.923 |
| Skinsen | 0.02 |
| Ec | 0.003 |
| Ei | 0.044 |
| Respiratory | 0.146 |
| Bcf | 3.733 |
| Igc50 | 5.226 |
| Lc50 | 6.565 |
| Lc50dm | 6.393 |
| Nr-ar | 0.265 |
| Nr-ar-lbd | 0.36 |
| Nr-ahr | 0.323 |
| Nr-aromatase | 0.94 |
| Nr-er | 0.893 |
| Nr-er-lbd | 0.477 |
| Nr-ppar-gamma | 0.167 |
| Sr-are | 0.962 |
| Sr-atad5 | 0.743 |
| Sr-hse | 0.256 |
| Sr-mmp | 0.928 |
| Sr-p53 | 0.895 |
| Vol | 453.903 |
| Dense | 1.08 |
| Flex | 0.273 |
| Nstereo | 1 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.273 |
| Synth | 3.139 |
| Fsp3 | 0.261 |
| Mce-18 | 48 |
| Natural product-likeness | -1.279 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |