| General Information | |
|---|---|
| ZINC ID | ZINC000073129881 |
| Molecular Weight (Da) | 536 |
| SMILES | CCc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C |
| Molecular Formula | C25Cl4N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 138.715 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 34 |
| LogP | 7.67 |
| Activity (Ki) in nM | 114.815 |
| Polar Surface Area (PSA) | 51.85 |
| 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 | 0 |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | + |
| Androgen receptor binding | + |
| Plasma protein binding | 1.12560391 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.2 |
| Ilogp | 5.11 |
| Xlogp3 | 7.84 |
| Wlogp | 7.23 |
| Mlogp | 5.83 |
| Silicos-it log p | 7.04 |
| Consensus log p | 6.61 |
| Esol log s | -8.12 |
| Esol solubility (mg/ml) | 0.00000406 |
| Esol solubility (mol/l) | 7.57E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.78 |
| Ali solubility (mg/ml) | 0.00000089 |
| Ali solubility (mol/l) | 1.68E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.56 |
| Silicos-it solubility (mg/ml) | 1.47E-08 |
| Silicos-it solubility (mol/l) | 2.75E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 0 |
| Egan number of violations | 1 |
| Muegge number of violations | 1 |
| Bioavailability score | 0.17 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.094 |
| Logd | 3.675 |
| Logp | 6.52 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 7.77E-06 |
| Ppb | 0.9991 |
| Vdss | 0.553 |
| Fu | 0.0197 |
| Cyp1a2-inh | 0.532 |
| Cyp1a2-sub | 0.949 |
| Cyp2c19-inh | 0.905 |
| Cyp2c19-sub | 0.541 |
| Cl | 4.641 |
| T12 | 0.139 |
| H-ht | 0.442 |
| Dili | 0.939 |
| Roa | 0.876 |
| Fdamdd | 0.947 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.006 |
| Respiratory | 0.424 |
| Bcf | 3.441 |
| Igc50 | 5.235 |
| Lc50 | 6.661 |
| Lc50dm | 6.362 |
| Nr-ar | 0.156 |
| Nr-ar-lbd | 0.013 |
| Nr-ahr | 0.445 |
| Nr-aromatase | 0.94 |
| Nr-er | 0.641 |
| Nr-er-lbd | 0.283 |
| Nr-ppar-gamma | 0.492 |
| Sr-are | 0.886 |
| Sr-atad5 | 0.25 |
| Sr-hse | 0.098 |
| Sr-mmp | 0.902 |
| Sr-p53 | 0.879 |
| Vol | 491.351 |
| Dense | 1.087 |
| Flex | 0.304 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.28 |
| Synth | 2.652 |
| Fsp3 | 0.2 |
| Mce-18 | 26 |
| Natural product-likeness | -1.654 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |