| General Information | |
|---|---|
| ZINC ID | ZINC000040864139 |
| Molecular Weight (Da) | 476 |
| SMILES | CCC(CC)c1nnc(-c2nc(-c3ccc(Cl)cc3Cl)n(-c3ccc(Cl)cc3)c2C)o1 |
| Molecular Formula | C23Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 124.849 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 31 |
| LogP | 7.549 |
| Activity (Ki) in nM | 22.3872 |
| Polar Surface Area (PSA) | 56.74 |
| 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 | 0.973 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.5 |
| Xlogp3 | 7.02 |
| Wlogp | 7.76 |
| Mlogp | 5.44 |
| Silicos-it log p | 7.1 |
| Consensus log p | 6.37 |
| Esol log s | -7.34 |
| Esol solubility (mg/ml) | 0.0000217 |
| Esol solubility (mol/l) | 4.55E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.03 |
| Ali solubility (mg/ml) | 0.00000447 |
| Ali solubility (mol/l) | 9.39E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.15 |
| Silicos-it solubility (mg/ml) | 0.00000003 |
| Silicos-it solubility (mol/l) | 7.14E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.22 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.85 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.992 |
| Logd | 5.07 |
| Logp | 6.557 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.81% |
| Vdss | 3.672 |
| Fu | 1.63% |
| Cyp1a2-inh | 0.541 |
| Cyp1a2-sub | 0.792 |
| Cyp2c19-inh | 0.768 |
| Cyp2c19-sub | 0.081 |
| Cl | 2.313 |
| T12 | 0.031 |
| H-ht | 0.239 |
| Dili | 0.933 |
| Roa | 0.833 |
| Fdamdd | 0.919 |
| Skinsen | 0.028 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.782 |
| Bcf | 3.812 |
| Igc50 | 5.102 |
| Lc50 | 6.235 |
| Lc50dm | 6.68 |
| Nr-ar | 0.006 |
| Nr-ar-lbd | 0.025 |
| Nr-ahr | 0.109 |
| Nr-aromatase | 0.962 |
| Nr-er | 0.791 |
| Nr-er-lbd | 0.22 |
| Nr-ppar-gamma | 0.016 |
| Sr-are | 0.94 |
| Sr-atad5 | 0.069 |
| Sr-hse | 0.16 |
| Sr-mmp | 0.842 |
| Sr-p53 | 0.835 |
| Vol | 444.184 |
| Dense | 1.067 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.286 |
| Synth | 2.705 |
| Fsp3 | 0.261 |
| Mce-18 | 24 |
| Natural product-likeness | -1.218 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |