| General Information | |
|---|---|
| ZINC ID | ZINC000013474253 |
| Molecular Weight (Da) | 423 |
| SMILES | CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C |
| Molecular Formula | C20Cl3N3O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 111.493 |
| HBA | 2 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 27 |
| LogP | 6.521 |
| Activity (Ki) in nM | 2951.209 |
| Polar Surface Area (PSA) | 46.92 |
| 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 | 1.126 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.2 |
| Ilogp | 4.34 |
| Xlogp3 | 6.31 |
| Wlogp | 5.95 |
| Mlogp | 4.68 |
| Silicos-it log p | 5.81 |
| Consensus log p | 5.42 |
| Esol log s | -6.51 |
| Esol solubility (mg/ml) | 0.000132 |
| Esol solubility (mol/l) | 0.00000031 |
| Esol class | Poorly sol |
| Ali log s | -7.08 |
| Ali solubility (mg/ml) | 0.0000348 |
| Ali solubility (mol/l) | 8.23E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.78 |
| Silicos-it solubility (mg/ml) | 0.0000007 |
| Silicos-it solubility (mol/l) | 1.67E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.4 |
| 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 | 3.03 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.653 |
| Logd | 4.7 |
| Logp | 5.944 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | 6.66E-06 |
| Ppb | 0.9917 |
| Vdss | 0.99 |
| Fu | 0.0203 |
| Cyp1a2-inh | 0.482 |
| Cyp1a2-sub | 0.662 |
| Cyp2c19-inh | 0.93 |
| Cyp2c19-sub | 0.253 |
| Cl | 5.152 |
| T12 | 0.061 |
| H-ht | 0.259 |
| Dili | 0.953 |
| Roa | 0.198 |
| Fdamdd | 0.565 |
| Skinsen | 0.061 |
| Ec | 0.003 |
| Ei | 0.014 |
| Respiratory | 0.041 |
| Bcf | 3.019 |
| Igc50 | 5.074 |
| Lc50 | 6.256 |
| Lc50dm | 6.02 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.008 |
| Nr-ahr | 0.919 |
| Nr-aromatase | 0.886 |
| Nr-er | 0.795 |
| Nr-er-lbd | 0.018 |
| Nr-ppar-gamma | 0.222 |
| Sr-are | 0.905 |
| Sr-atad5 | 0.403 |
| Sr-hse | 0.291 |
| Sr-mmp | 0.902 |
| Sr-p53 | 0.945 |
| Vol | 392.492 |
| Dense | 1.073 |
| 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 | 1 |
| Toxicophores | 1 |
| Qed | 0.552 |
| Synth | 2.171 |
| Fsp3 | 0.2 |
| Mce-18 | 19 |
| Natural product-likeness | -1.549 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |