| General Information | |
|---|---|
| ZINC ID | ZINC000040394541 |
| Molecular Weight (Da) | 506 |
| SMILES | CCCC[C@@H](C)c1nnc(-c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)c2C)s1 |
| Molecular Formula | C24Cl3N4S1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 135.893 |
| HBA | 3 |
| HBD | 0 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 32 |
| LogP | 8.563 |
| Activity (Ki) in nM | 15.1356 |
| 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 | 1.019 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.29 |
| Ilogp | 5.24 |
| Xlogp3 | 8.36 |
| Wlogp | 8.62 |
| Mlogp | 5.66 |
| Silicos-it log p | 8.74 |
| Consensus log p | 7.33 |
| Esol log s | -8.29 |
| Esol solubility (mg/ml) | 0.00000259 |
| Esol solubility (mol/l) | 5.13E-09 |
| Esol class | Poorly sol |
| Ali log s | -9.74 |
| Ali solubility (mg/ml) | 9.31E-08 |
| Ali solubility (mol/l) | 1.84E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.57 |
| Silicos-it solubility (mg/ml) | 1.35E-08 |
| Silicos-it solubility (mol/l) | 2.67E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.45 |
| 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 | 4.63 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.42 |
| Logd | 5.853 |
| Logp | 7.295 |
| F (20%) | 0.001 |
| F (30%) | 0.833 |
| Mdck | - |
| Ppb | 100.09% |
| Vdss | 2.772 |
| Fu | 2.15% |
| Cyp1a2-inh | 0.646 |
| Cyp1a2-sub | 0.619 |
| Cyp2c19-inh | 0.778 |
| Cyp2c19-sub | 0.091 |
| Cl | 1.919 |
| T12 | 0.004 |
| H-ht | 0.269 |
| Dili | 0.912 |
| Roa | 0.3 |
| Fdamdd | 0.92 |
| Skinsen | 0.021 |
| Ec | 0.003 |
| Ei | 0.05 |
| Respiratory | 0.139 |
| Bcf | 3.602 |
| Igc50 | 5.316 |
| Lc50 | 6.64 |
| Lc50dm | 6.418 |
| Nr-ar | 0.239 |
| Nr-ar-lbd | 0.28 |
| Nr-ahr | 0.28 |
| Nr-aromatase | 0.941 |
| Nr-er | 0.885 |
| Nr-er-lbd | 0.451 |
| Nr-ppar-gamma | 0.162 |
| Sr-are | 0.963 |
| Sr-atad5 | 0.739 |
| Sr-hse | 0.302 |
| Sr-mmp | 0.928 |
| Sr-p53 | 0.891 |
| Vol | 471.199 |
| Dense | 1.07 |
| Flex | 0.318 |
| 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 | 0.252 |
| Synth | 3.147 |
| Fsp3 | 0.292 |
| Mce-18 | 48 |
| Natural product-likeness | -1.14 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |