| General Information | |
|---|---|
| ZINC ID | ZINC000049867483 |
| Molecular Weight (Da) | 541 |
| SMILES | O=C(Cn1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)n1)NCc1ccc(Cl)cc1 |
| Molecular Formula | C23Cl5N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 134.539 |
| HBA | 3 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 33 |
| LogP | 7.689 |
| Activity (Ki) in nM | 17.7828 |
| Polar Surface Area (PSA) | 59.81 |
| 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 | 1.041 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 23 |
| Fraction csp3 | 0.09 |
| Ilogp | 4.19 |
| Xlogp3 | 7.65 |
| Wlogp | 7.04 |
| Mlogp | 4.66 |
| Silicos-it log p | 7.06 |
| Consensus log p | 6.12 |
| Esol log s | -8.07 |
| Esol solubility (mg/ml) | 0.00000465 |
| Esol solubility (mol/l) | 8.60E-09 |
| Esol class | Poorly sol |
| Ali log s | -8.75 |
| Ali solubility (mg/ml) | 0.00000097 |
| Ali solubility (mol/l) | 1.80E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -11.25 |
| Silicos-it solubility (mg/ml) | 3.03E-09 |
| Silicos-it solubility (mol/l) | 5.60E-12 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.17 |
| 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 | 3.33 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.401 |
| Logd | 3.811 |
| Logp | 6.599 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 102.06% |
| Vdss | 1.382 |
| Fu | 1.45% |
| Cyp1a2-inh | 0.675 |
| Cyp1a2-sub | 0.211 |
| Cyp2c19-inh | 0.939 |
| Cyp2c19-sub | 0.069 |
| Cl | 9.66 |
| T12 | 0.005 |
| H-ht | 0.182 |
| Dili | 0.982 |
| Roa | 0.085 |
| Fdamdd | 0.471 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.007 |
| Respiratory | 0.004 |
| Bcf | 4.075 |
| Igc50 | 5.207 |
| Lc50 | 7.175 |
| Lc50dm | 5.787 |
| Nr-ar | 0.013 |
| Nr-ar-lbd | 0.019 |
| Nr-ahr | 0.81 |
| Nr-aromatase | 0.674 |
| Nr-er | 0.487 |
| Nr-er-lbd | 0.007 |
| Nr-ppar-gamma | 0.22 |
| Sr-are | 0.892 |
| Sr-atad5 | 0.101 |
| Sr-hse | 0.007 |
| Sr-mmp | 0.863 |
| Sr-p53 | 0.763 |
| Vol | 469.333 |
| Dense | 1.146 |
| Flex | 0.292 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 0 |
| Qed | 0.281 |
| Synth | 2.428 |
| Fsp3 | 0.087 |
| Mce-18 | 24 |
| Natural product-likeness | -1.179 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |