| General Information | |
|---|---|
| ZINC ID | ZINC000040423103 |
| Molecular Weight (Da) | 490 |
| SMILES | CC(C)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C24Cl3N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 131.575 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 8.255 |
| Activity (Ki) in nM | 2818.383 |
| Polar Surface Area (PSA) | 56.74 |
| 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 | 0.961 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.29 |
| Ilogp | 4.51 |
| Xlogp3 | 7.8 |
| Wlogp | 7.97 |
| Mlogp | 5.78 |
| Silicos-it log p | 7.17 |
| Consensus log p | 6.65 |
| Esol log s | -7.97 |
| Esol solubility (mg/ml) | 0.00000525 |
| Esol solubility (mol/l) | 1.07E-08 |
| Esol class | Poorly sol |
| Ali log s | -8.84 |
| Ali solubility (mg/ml) | 0.00000071 |
| Ali solubility (mol/l) | 1.46E-09 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.14 |
| Silicos-it solubility (mg/ml) | 3.52E-08 |
| Silicos-it solubility (mol/l) | 7.18E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -3.75 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 3 |
| 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 | 3.88 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.239 |
| Logd | 5.621 |
| Logp | 6.797 |
| F (20%) | 0.001 |
| F (30%) | 0.005 |
| Mdck | 6.75E-06 |
| Ppb | 0.9974 |
| Vdss | 4.301 |
| Fu | 0.0255 |
| Cyp1a2-inh | 0.204 |
| Cyp1a2-sub | 0.781 |
| Cyp2c19-inh | 0.804 |
| Cyp2c19-sub | 0.113 |
| Cl | 2.442 |
| T12 | 0.012 |
| H-ht | 0.11 |
| Dili | 0.982 |
| Roa | 0.339 |
| Fdamdd | 0.097 |
| Skinsen | 0.033 |
| Ec | 0.003 |
| Ei | 0.011 |
| Respiratory | 0.528 |
| Bcf | 3.562 |
| Igc50 | 5.226 |
| Lc50 | 6.65 |
| Lc50dm | 5.527 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.061 |
| Nr-aromatase | 0.952 |
| Nr-er | 0.896 |
| Nr-er-lbd | 0.492 |
| Nr-ppar-gamma | 0.138 |
| Sr-are | 0.925 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.241 |
| Sr-mmp | 0.949 |
| Sr-p53 | 0.863 |
| Vol | 461.48 |
| Dense | 1.058 |
| Flex | 0.227 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.291 |
| Synth | 2.709 |
| Fsp3 | 0.292 |
| Mce-18 | 27 |
| Natural product-likeness | -1.194 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |