| General Information | |
|---|---|
| ZINC ID | ZINC000049872497 |
| Molecular Weight (Da) | 547 |
| SMILES | CC(C)(C)c1nnc(-c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CN2CCOC2=O)o1 |
| Molecular Formula | C25Cl3N5O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 140.251 |
| HBA | 6 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 36 |
| LogP | 7.38 |
| Activity (Ki) in nM | 125.893 |
| Polar Surface Area (PSA) | 86.28 |
| 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 | 0.94274139 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.28 |
| Ilogp | 4.08 |
| Xlogp3 | 6.14 |
| Wlogp | 6.27 |
| Mlogp | 4.73 |
| Silicos-it log p | 5.78 |
| Consensus log p | 5.4 |
| Esol log s | -7.15 |
| Esol solubility (mg/ml) | 0.0000383 |
| Esol solubility (mol/l) | 0.00000007 |
| Esol class | Poorly sol |
| Ali log s | -7.73 |
| Ali solubility (mg/ml) | 0.0000101 |
| Ali solubility (mol/l) | 1.84E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.46 |
| Silicos-it solubility (mg/ml) | 0.00000019 |
| Silicos-it solubility (mol/l) | 3.51E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.28 |
| 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 | 3.98 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.654 |
| Logd | 4.874 |
| Logp | 5.915 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | - |
| Ppb | 98.89% |
| Vdss | 0.942 |
| Fu | 2.06% |
| Cyp1a2-inh | 0.159 |
| Cyp1a2-sub | 0.685 |
| Cyp2c19-inh | 0.882 |
| Cyp2c19-sub | 0.075 |
| Cl | 2.61 |
| T12 | 0.02 |
| H-ht | 0.45 |
| Dili | 0.978 |
| Roa | 0.533 |
| Fdamdd | 0.131 |
| Skinsen | 0.065 |
| Ec | 0.003 |
| Ei | 0.005 |
| Respiratory | 0.487 |
| Bcf | 1.941 |
| Igc50 | 4.868 |
| Lc50 | 5.901 |
| Lc50dm | 5 |
| Nr-ar | 0.005 |
| Nr-ar-lbd | 0.397 |
| Nr-ahr | 0.598 |
| Nr-aromatase | 0.96 |
| Nr-er | 0.913 |
| Nr-er-lbd | 0.672 |
| Nr-ppar-gamma | 0.782 |
| Sr-are | 0.942 |
| Sr-atad5 | 0.142 |
| Sr-hse | 0.413 |
| Sr-mmp | 0.947 |
| Sr-p53 | 0.96 |
| Vol | 496.16 |
| Dense | 1.099 |
| Flex | 0.214 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 2 |
| Ld50 oral | 2 |
| Genotoxic carcinogenicity mutagenicity | 2 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 1 |
| Qed | 0.274 |
| Synth | 2.933 |
| Fsp3 | 0.28 |
| Mce-18 | 65.875 |
| Natural product-likeness | -1.461 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |