| General Information | |
|---|---|
| ZINC ID | ZINC000045484541 |
| Molecular Weight (Da) | 463 |
| SMILES | Cc1c(C(=O)NC(=O)C2CCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C22Cl3N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.89 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 30 |
| LogP | 6.647 |
| Activity (Ki) in nM | 125.893 |
| Polar Surface Area (PSA) | 63.99 |
| 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 | 1.13013649 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.23 |
| Ilogp | 3.87 |
| Xlogp3 | 6.19 |
| Wlogp | 5.86 |
| Mlogp | 5.01 |
| Silicos-it log p | 5.65 |
| Consensus log p | 5.32 |
| Esol log s | -6.63 |
| Esol solubility (mg/ml) | 0.000108 |
| Esol solubility (mol/l) | 0.00000023 |
| Esol class | Poorly sol |
| Ali log s | -7.32 |
| Ali solubility (mg/ml) | 0.0000222 |
| Ali solubility (mol/l) | 0.00000004 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.37 |
| Silicos-it solubility (mg/ml) | 0.00000198 |
| Silicos-it solubility (mol/l) | 4.28E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.73 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.13 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.021 |
| Logd | 4.756 |
| Logp | 5.723 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.21% |
| Vdss | 0.791 |
| Fu | 1.88% |
| Cyp1a2-inh | 0.178 |
| Cyp1a2-sub | 0.65 |
| Cyp2c19-inh | 0.864 |
| Cyp2c19-sub | 0.271 |
| Cl | 1.684 |
| T12 | 0.064 |
| H-ht | 0.513 |
| Dili | 0.952 |
| Roa | 0.908 |
| Fdamdd | 0.344 |
| Skinsen | 0.08 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.031 |
| Bcf | 2.94 |
| Igc50 | 4.946 |
| Lc50 | 5.875 |
| Lc50dm | 5.96 |
| Nr-ar | 0.039 |
| Nr-ar-lbd | 0.011 |
| Nr-ahr | 0.92 |
| Nr-aromatase | 0.895 |
| Nr-er | 0.696 |
| Nr-er-lbd | 0.025 |
| Nr-ppar-gamma | 0.93 |
| Sr-are | 0.925 |
| Sr-atad5 | 0.278 |
| Sr-hse | 0.521 |
| Sr-mmp | 0.945 |
| Sr-p53 | 0.956 |
| Vol | 424.682 |
| Dense | 1.086 |
| Flex | 0.261 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.494 |
| Synth | 2.362 |
| Fsp3 | 0.227 |
| Mce-18 | 55.111 |
| Natural product-likeness | -1.378 |
| Alarm nmr | 0 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |