| General Information | |
|---|---|
| ZINC ID | ZINC000040423634 |
| Molecular Weight (Da) | 506 |
| SMILES | CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C(C)(C)O)o1 |
| Molecular Formula | C24Cl3N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 133.256 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 33 |
| LogP | 7.039 |
| Activity (Ki) in nM | 1659.587 |
| Polar Surface Area (PSA) | 76.97 |
| 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 | 0.971 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.29 |
| Ilogp | 4.27 |
| Xlogp3 | 6.38 |
| Wlogp | 6.97 |
| Mlogp | 4.97 |
| Silicos-it log p | 6.41 |
| Consensus log p | 5.8 |
| Esol log s | -7.16 |
| Esol solubility (mg/ml) | 0.0000351 |
| Esol solubility (mol/l) | 6.94E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.79 |
| Ali solubility (mg/ml) | 0.00000824 |
| Ali solubility (mol/l) | 1.63E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.55 |
| Silicos-it solubility (mg/ml) | 0.00000014 |
| Silicos-it solubility (mol/l) | 2.81E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.86 |
| 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 | 3.92 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.289 |
| Logd | 4.403 |
| Logp | 6.014 |
| F (20%) | 0.001 |
| F (30%) | 0.001 |
| Mdck | 7.46E-06 |
| Ppb | 0.9783 |
| Vdss | 4.372 |
| Fu | 0.0174 |
| Cyp1a2-inh | 0.238 |
| Cyp1a2-sub | 0.694 |
| Cyp2c19-inh | 0.834 |
| Cyp2c19-sub | 0.092 |
| Cl | 3.412 |
| T12 | 0.037 |
| H-ht | 0.123 |
| Dili | 0.981 |
| Roa | 0.391 |
| Fdamdd | 0.101 |
| Skinsen | 0.035 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.792 |
| Bcf | 2.842 |
| Igc50 | 4.969 |
| Lc50 | 6.565 |
| Lc50dm | 4.814 |
| Nr-ar | 0.003 |
| Nr-ar-lbd | 0.071 |
| Nr-ahr | 0.094 |
| Nr-aromatase | 0.973 |
| Nr-er | 0.887 |
| Nr-er-lbd | 0.647 |
| Nr-ppar-gamma | 0.943 |
| Sr-are | 0.9 |
| Sr-atad5 | 0.009 |
| Sr-hse | 0.172 |
| Sr-mmp | 0.957 |
| Sr-p53 | 0.86 |
| Vol | 470.27 |
| Dense | 1.072 |
| 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 | 0.321 |
| Synth | 2.865 |
| Fsp3 | 0.292 |
| Mce-18 | 29 |
| Natural product-likeness | -1.019 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Rejected |