| General Information | |
|---|---|
| ZINC ID | ZINC000072122744 |
| Molecular Weight (Da) | 474 |
| SMILES | Cc1c(C(=O)Nc2cc[n+]([O-])cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl3N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 119.654 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 3.385 |
| Activity (Ki) in nM | 4570.882 |
| Polar Surface Area (PSA) | 73.86 |
| 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 | 1.309 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.05 |
| Ilogp | 2.68 |
| Xlogp3 | 4.91 |
| Wlogp | 5.5 |
| Mlogp | 4.59 |
| Silicos-it log p | 4.22 |
| Consensus log p | 4.38 |
| Esol log s | -6.09 |
| Esol solubility (mg/ml) | 0.000386 |
| Esol solubility (mol/l) | 0.00000081 |
| Esol class | Poorly sol |
| Ali log s | -6.17 |
| Ali solubility (mg/ml) | 0.000323 |
| Ali solubility (mol/l) | 0.00000068 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.28 |
| Silicos-it solubility (mg/ml) | 0.0000025 |
| Silicos-it solubility (mol/l) | 5.28E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.7 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 2 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.077 |
| Logd | 3.965 |
| Logp | 4.441 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 1.43E-05 |
| Ppb | 0.9884 |
| Vdss | 0.461 |
| Fu | 0.0081 |
| Cyp1a2-inh | 0.517 |
| Cyp1a2-sub | 0.674 |
| Cyp2c19-inh | 0.922 |
| Cyp2c19-sub | 0.172 |
| Cl | 3.561 |
| T12 | 0.196 |
| H-ht | 0.195 |
| Dili | 0.971 |
| Roa | 0.3 |
| Fdamdd | 0.681 |
| Skinsen | 0.071 |
| Ec | 0.003 |
| Ei | 0.034 |
| Respiratory | 0.045 |
| Bcf | 3.655 |
| Igc50 | 5.162 |
| Lc50 | 6.39 |
| Lc50dm | 6.374 |
| Nr-ar | 0.025 |
| Nr-ar-lbd | 0.248 |
| Nr-ahr | 0.96 |
| Nr-aromatase | 0.966 |
| Nr-er | 0.782 |
| Nr-er-lbd | 0.034 |
| Nr-ppar-gamma | 0.781 |
| Sr-are | 0.949 |
| Sr-atad5 | 0.738 |
| Sr-hse | 0.569 |
| Sr-mmp | 0.966 |
| Sr-p53 | 0.956 |
| Vol | 430.405 |
| Dense | 1.097 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 2 |
| Skin sensitization | 4 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.305 |
| Synth | 2.571 |
| Fsp3 | 0.045 |
| Mce-18 | 24 |
| Natural product-likeness | -1.564 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |