| General Information | |
|---|---|
| ZINC ID | ZINC000084615569 |
| Molecular Weight (Da) | 473 |
| SMILES | Cc1c(C(=O)Nc2cccc(O)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl3N3O2 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 123.693 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 31 |
| LogP | 6.958 |
| Activity (Ki) in nM | 52.4807 |
| Polar Surface Area (PSA) | 67.15 |
| 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 | 1.251 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.04 |
| Ilogp | 4.05 |
| Xlogp3 | 6.61 |
| Wlogp | 6.58 |
| Mlogp | 4.79 |
| Silicos-it log p | 5.6 |
| Consensus log p | 5.53 |
| Esol log s | -7.15 |
| Esol solubility (mg/ml) | 0.0000331 |
| Esol solubility (mol/l) | 7.01E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.82 |
| Ali solubility (mg/ml) | 0.00000715 |
| Ali solubility (mol/l) | 1.51E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.47 |
| Silicos-it solubility (mg/ml) | 0.00000015 |
| Silicos-it solubility (mol/l) | 3.37E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.49 |
| 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 | 3.19 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.914 |
| Logd | 4.393 |
| Logp | 6.047 |
| F (20%) | 0.001 |
| F (30%) | 0.006 |
| Mdck | - |
| Ppb | 99.92% |
| Vdss | 0.522 |
| Fu | 1.15% |
| Cyp1a2-inh | 0.585 |
| Cyp1a2-sub | 0.218 |
| Cyp2c19-inh | 0.953 |
| Cyp2c19-sub | 0.07 |
| Cl | 4.979 |
| T12 | 0.129 |
| H-ht | 0.283 |
| Dili | 0.969 |
| Roa | 0.317 |
| Fdamdd | 0.841 |
| Skinsen | 0.236 |
| Ec | 0.003 |
| Ei | 0.16 |
| Respiratory | 0.068 |
| Bcf | 3.024 |
| Igc50 | 5.355 |
| Lc50 | 6.421 |
| Lc50dm | 6.214 |
| Nr-ar | 0.048 |
| Nr-ar-lbd | 0.169 |
| Nr-ahr | 0.973 |
| Nr-aromatase | 0.944 |
| Nr-er | 0.938 |
| Nr-er-lbd | 0.906 |
| Nr-ppar-gamma | 0.902 |
| Sr-are | 0.97 |
| Sr-atad5 | 0.698 |
| Sr-hse | 0.776 |
| Sr-mmp | 0.991 |
| Sr-p53 | 0.977 |
| Vol | 436.705 |
| Dense | 1.079 |
| Flex | 0.208 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 5 |
| Acute aquatic toxicity | - |
| Toxicophores | 3 |
| Qed | 0.344 |
| Synth | 2.246 |
| Fsp3 | 0.043 |
| Mce-18 | 24 |
| Natural product-likeness | -1.326 |
| Alarm nmr | 2 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |