| General Information | |
|---|---|
| ZINC ID | ZINC000045484709 |
| Molecular Weight (Da) | 476 |
| SMILES | CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C=O)o1 |
| Molecular Formula | C22Cl3N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.975 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 31 |
| LogP | 6.82 |
| Activity (Ki) in nM | 36.3078 |
| Polar Surface Area (PSA) | 73.81 |
| 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 | 0.991 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.18 |
| Ilogp | 3.81 |
| Xlogp3 | 6.13 |
| Wlogp | 6.66 |
| Mlogp | 4.49 |
| Silicos-it log p | 6.25 |
| Consensus log p | 5.47 |
| Esol log s | -6.85 |
| Esol solubility (mg/ml) | 0.0000677 |
| Esol solubility (mol/l) | 0.00000014 |
| Esol class | Poorly sol |
| Ali log s | -7.46 |
| Ali solubility (mg/ml) | 0.0000164 |
| Ali solubility (mol/l) | 3.45E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.29 |
| Silicos-it solubility (mg/ml) | 0.00000024 |
| Silicos-it solubility (mol/l) | 5.19E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.85 |
| 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 | 1 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.59 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.662 |
| Logd | 4.624 |
| Logp | 5.862 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.97% |
| Vdss | 2.584 |
| Fu | 1.73% |
| Cyp1a2-inh | 0.416 |
| Cyp1a2-sub | 0.259 |
| Cyp2c19-inh | 0.907 |
| Cyp2c19-sub | 0.069 |
| Cl | 3.028 |
| T12 | 0.019 |
| H-ht | 0.143 |
| Dili | 0.978 |
| Roa | 0.052 |
| Fdamdd | 0.222 |
| Skinsen | 0.079 |
| Ec | 0.003 |
| Ei | 0.017 |
| Respiratory | 0.715 |
| Bcf | 2.254 |
| Igc50 | 5.019 |
| Lc50 | 5.943 |
| Lc50dm | 5.246 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.396 |
| Nr-ahr | 0.152 |
| Nr-aromatase | 0.974 |
| Nr-er | 0.884 |
| Nr-er-lbd | 0.615 |
| Nr-ppar-gamma | 0.948 |
| Sr-are | 0.919 |
| Sr-atad5 | 0.035 |
| Sr-hse | 0.566 |
| Sr-mmp | 0.962 |
| Sr-p53 | 0.965 |
| Vol | 433.042 |
| Dense | 1.095 |
| Flex | 0.217 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 1 |
| Nonbiodegradable | 3 |
| Skin sensitization | 2 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.309 |
| Synth | 2.759 |
| Fsp3 | 0.182 |
| Mce-18 | 26 |
| Natural product-likeness | -1.133 |
| Alarm nmr | 1 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |