| General Information | |
|---|---|
| ZINC ID | ZINC000040395507 |
| Molecular Weight (Da) | 508 |
| SMILES | CCCCCCNC(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C |
| Molecular Formula | C24Cl3N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.539 |
| HBA | 3 |
| HBD | 2 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 33 |
| LogP | 7.864 |
| Activity (Ki) in nM | 138.038 |
| Polar Surface Area (PSA) | 76.02 |
| 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 | 1.03004121 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.29 |
| Ilogp | 4.19 |
| Xlogp3 | 7.91 |
| Wlogp | 6.83 |
| Mlogp | 5.01 |
| Silicos-it log p | 6.19 |
| Consensus log p | 6.03 |
| Esol log s | -7.63 |
| Esol solubility (mg/ml) | 0.000012 |
| Esol solubility (mol/l) | 2.36E-08 |
| Esol class | Poorly sol |
| Ali log s | -9.36 |
| Ali solubility (mg/ml) | 0.00000022 |
| Ali solubility (mol/l) | 4.41E-10 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.9 |
| Silicos-it solubility (mg/ml) | 6.33E-08 |
| Silicos-it solubility (mol/l) | 1.25E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.78 |
| Lipinski number of violations | 2 |
| Ghose number of violations | 3 |
| Veber number of violations | 1 |
| 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 | 3 |
| Synthetic accessibility | 3.57 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.235 |
| Logd | 5.148 |
| Logp | 6.893 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 99.61% |
| Vdss | 0.941 |
| Fu | 2.06% |
| Cyp1a2-inh | 0.171 |
| Cyp1a2-sub | 0.196 |
| Cyp2c19-inh | 0.818 |
| Cyp2c19-sub | 0.398 |
| Cl | 2.522 |
| T12 | 0.045 |
| H-ht | 0.205 |
| Dili | 0.97 |
| Roa | 0.057 |
| Fdamdd | 0.442 |
| Skinsen | 0.13 |
| Ec | 0.003 |
| Ei | 0.009 |
| Respiratory | 0.017 |
| Bcf | 2.229 |
| Igc50 | 5.269 |
| Lc50 | 6.317 |
| Lc50dm | 6.555 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.003 |
| Nr-ahr | 0.938 |
| Nr-aromatase | 0.854 |
| Nr-er | 0.632 |
| Nr-er-lbd | 0.005 |
| Nr-ppar-gamma | 0.449 |
| Sr-are | 0.914 |
| Sr-atad5 | 0.202 |
| Sr-hse | 0.12 |
| Sr-mmp | 0.941 |
| Sr-p53 | 0.934 |
| Vol | 478.827 |
| Dense | 1.057 |
| Flex | 0.579 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.328 |
| Synth | 2.398 |
| Fsp3 | 0.292 |
| Mce-18 | 20 |
| Natural product-likeness | -1.313 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |