| General Information | |
|---|---|
| ZINC ID | ZINC000042890492 |
| Molecular Weight (Da) | 533 |
| SMILES | CCCNC(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C25Cl3N5O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.134 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 35 |
| LogP | 7.141 |
| Activity (Ki) in nM | 5.7544 |
| Polar Surface Area (PSA) | 85.84 |
| 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 | 1.054 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.28 |
| Ilogp | 4.18 |
| Xlogp3 | 6.84 |
| Wlogp | 6.99 |
| Mlogp | 4.97 |
| Silicos-it log p | 6.52 |
| Consensus log p | 5.9 |
| Esol log s | -7.39 |
| Esol solubility (mg/ml) | 0.0000217 |
| Esol solubility (mol/l) | 4.07E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.45 |
| Ali solubility (mg/ml) | 0.00000188 |
| Ali solubility (mol/l) | 3.53E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.47 |
| Silicos-it solubility (mg/ml) | 1.81E-08 |
| Silicos-it solubility (mol/l) | 3.40E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.69 |
| 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 | 3 |
| Synthetic accessibility | 3.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.208 |
| Logd | 4.71 |
| Logp | 6.06 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | - |
| Ppb | 99.41% |
| Vdss | 2.681 |
| Fu | 2.09% |
| Cyp1a2-inh | 0.218 |
| Cyp1a2-sub | 0.566 |
| Cyp2c19-inh | 0.921 |
| Cyp2c19-sub | 0.077 |
| Cl | 4.831 |
| T12 | 0.012 |
| H-ht | 0.528 |
| Dili | 0.984 |
| Roa | 0.248 |
| Fdamdd | 0.116 |
| Skinsen | 0.042 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.51 |
| Bcf | 2.215 |
| Igc50 | 5.02 |
| Lc50 | 6.063 |
| Lc50dm | 5.269 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.071 |
| Nr-ahr | 0.299 |
| Nr-aromatase | 0.977 |
| Nr-er | 0.845 |
| Nr-er-lbd | 0.044 |
| Nr-ppar-gamma | 0.934 |
| Sr-are | 0.903 |
| Sr-atad5 | 0.018 |
| Sr-hse | 0.412 |
| Sr-mmp | 0.942 |
| Sr-p53 | 0.938 |
| Vol | 495.927 |
| Dense | 1.071 |
| Flex | 0.348 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.289 |
| Synth | 2.719 |
| Fsp3 | 0.28 |
| Mce-18 | 27 |
| Natural product-likeness | -1.463 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |