| General Information | |
|---|---|
| ZINC ID | ZINC000045245919 |
| Molecular Weight (Da) | 432 |
| SMILES | CCn1cnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)c1 |
| Molecular Formula | C21Cl3N4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 115.172 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 28 |
| LogP | 6.647 |
| Activity (Ki) in nM | 19.9526 |
| Polar Surface Area (PSA) | 35.64 |
| 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 | 0.848 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.11 |
| Xlogp3 | 5.89 |
| Wlogp | 6.69 |
| Mlogp | 4.51 |
| Silicos-it log p | 5.75 |
| Consensus log p | 5.39 |
| Esol log s | -6.54 |
| Esol solubility (mg/ml) | 0.000123 |
| Esol solubility (mol/l) | 0.00000028 |
| Esol class | Poorly sol |
| Ali log s | -6.41 |
| Ali solubility (mg/ml) | 0.000167 |
| Ali solubility (mol/l) | 0.00000038 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.89 |
| Silicos-it solubility (mg/ml) | 0.00000055 |
| Silicos-it solubility (mol/l) | 1.28E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.75 |
| 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 | 3.3 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.796 |
| Logd | 5.311 |
| Logp | 6.093 |
| F (20%) | 0.002 |
| F (30%) | 0.009 |
| Mdck | - |
| Ppb | 98.32% |
| Vdss | 2.553 |
| Fu | 2.53% |
| Cyp1a2-inh | 0.743 |
| Cyp1a2-sub | 0.373 |
| Cyp2c19-inh | 0.926 |
| Cyp2c19-sub | 0.07 |
| Cl | 7.559 |
| T12 | 0.057 |
| H-ht | 0.085 |
| Dili | 0.981 |
| Roa | 0.144 |
| Fdamdd | 0.421 |
| Skinsen | 0.154 |
| Ec | 0.003 |
| Ei | 0.019 |
| Respiratory | 0.161 |
| Bcf | 3.634 |
| Igc50 | 5.124 |
| Lc50 | 6.927 |
| Lc50dm | 5.809 |
| Nr-ar | 0.015 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.951 |
| Nr-aromatase | 0.988 |
| Nr-er | 0.712 |
| Nr-er-lbd | 0.347 |
| Nr-ppar-gamma | 0.006 |
| Sr-are | 0.956 |
| Sr-atad5 | 0.471 |
| Sr-hse | 0.918 |
| Sr-mmp | 0.942 |
| Sr-p53 | 0.945 |
| Vol | 400.802 |
| Dense | 1.073 |
| Flex | 0.182 |
| 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 | 0.361 |
| Synth | 2.561 |
| Fsp3 | 0.143 |
| Mce-18 | 23 |
| Natural product-likeness | -1.389 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |