| General Information | |
|---|---|
| ZINC ID | ZINC000013476360 |
| Molecular Weight (Da) | 462 |
| SMILES | O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1Cc1cc(Cl)ccc1-2 |
| Molecular Formula | C22Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 121.595 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 30 |
| LogP | 6.34 |
| Activity (Ki) in nM | 0.339 |
| Polar Surface Area (PSA) | 50.16 |
| 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 | 0.90856093 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.27 |
| Ilogp | 3.82 |
| Xlogp3 | 6.12 |
| Wlogp | 5.15 |
| Mlogp | 5.08 |
| Silicos-it log p | 4.95 |
| Consensus log p | 5.03 |
| Esol log s | -6.71 |
| Esol solubility (mg/ml) | 0.0000892 |
| Esol solubility (mol/l) | 0.00000019 |
| Esol class | Poorly sol |
| Ali log s | -6.96 |
| Ali solubility (mg/ml) | 0.0000512 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.15 |
| Silicos-it solubility (mg/ml) | 0.00000325 |
| Silicos-it solubility (mol/l) | 7.05E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.77 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 0 |
| 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 | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.55 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.76 |
| Logd | 4.728 |
| Logp | 5.561 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 6.91E-06 |
| Ppb | 0.9933 |
| Vdss | 1.599 |
| Fu | 0.0138 |
| Cyp1a2-inh | 0.148 |
| Cyp1a2-sub | 0.812 |
| Cyp2c19-inh | 0.886 |
| Cyp2c19-sub | 0.769 |
| Cl | 7.226 |
| T12 | 0.03 |
| H-ht | 0.755 |
| Dili | 0.962 |
| Roa | 0.6 |
| Fdamdd | 0.722 |
| Skinsen | 0.054 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.821 |
| Bcf | 2.395 |
| Igc50 | 4.911 |
| Lc50 | 6.718 |
| Lc50dm | 5.49 |
| Nr-ar | 0.012 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.942 |
| Nr-aromatase | 0.93 |
| Nr-er | 0.726 |
| Nr-er-lbd | 0.044 |
| Nr-ppar-gamma | 0.902 |
| Sr-are | 0.934 |
| Sr-atad5 | 0.184 |
| Sr-hse | 0.708 |
| Sr-mmp | 0.958 |
| Sr-p53 | 0.962 |
| Vol | 420.968 |
| Dense | 1.093 |
| Flex | 0.148 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 1 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.436 |
| Synth | 2.623 |
| Fsp3 | 0.273 |
| Mce-18 | 65.571 |
| Natural product-likeness | -1.348 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |