| General Information | |
|---|---|
| ZINC ID | ZINC000040935734 |
| Molecular Weight (Da) | 411 |
| SMILES | CCCOC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C18Cl3N3O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 102.955 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 26 |
| LogP | 6.503 |
| Activity (Ki) in nM | 4.5709 |
| Polar Surface Area (PSA) | 57.01 |
| 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 | 0.976 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.17 |
| Ilogp | 3.54 |
| Xlogp3 | 5.97 |
| Wlogp | 5.46 |
| Mlogp | 4.64 |
| Silicos-it log p | 5.05 |
| Consensus log p | 4.93 |
| Esol log s | -6.24 |
| Esol solubility (mg/ml) | 0.000239 |
| Esol solubility (mol/l) | 0.00000058 |
| Esol class | Poorly sol |
| Ali log s | -6.94 |
| Ali solubility (mg/ml) | 0.0000468 |
| Ali solubility (mol/l) | 0.00000011 |
| Ali class | Poorly sol |
| Silicos-it logsw | -7.72 |
| Silicos-it solubility (mg/ml) | 0.00000786 |
| Silicos-it solubility (mol/l) | 1.91E-08 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.57 |
| 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 | 3.11 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.573 |
| Logd | 4.527 |
| Logp | 5.366 |
| F (20%) | 0.003 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 98.86% |
| Vdss | 1.454 |
| Fu | 1.57% |
| Cyp1a2-inh | 0.743 |
| Cyp1a2-sub | 0.381 |
| Cyp2c19-inh | 0.915 |
| Cyp2c19-sub | 0.098 |
| Cl | 6.815 |
| T12 | 0.048 |
| H-ht | 0.047 |
| Dili | 0.975 |
| Roa | 0.242 |
| Fdamdd | 0.12 |
| Skinsen | 0.046 |
| Ec | 0.003 |
| Ei | 0.142 |
| Respiratory | 0.161 |
| Bcf | 2.636 |
| Igc50 | 5.147 |
| Lc50 | 6.358 |
| Lc50dm | 5.726 |
| Nr-ar | 0.014 |
| Nr-ar-lbd | 0.015 |
| Nr-ahr | 0.202 |
| Nr-aromatase | 0.891 |
| Nr-er | 0.658 |
| Nr-er-lbd | 0.762 |
| Nr-ppar-gamma | 0.174 |
| Sr-are | 0.823 |
| Sr-atad5 | 0.068 |
| Sr-hse | 0.012 |
| Sr-mmp | 0.847 |
| Sr-p53 | 0.77 |
| Vol | 366.691 |
| Dense | 1.115 |
| Flex | 0.333 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.524 |
| Synth | 2.235 |
| Fsp3 | 0.167 |
| Mce-18 | 18 |
| Natural product-likeness | -1.581 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |