| General Information | |
|---|---|
| ZINC ID | ZINC000040413620 |
| Molecular Weight (Da) | 492 |
| SMILES | COCc1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C23Cl3N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 128.952 |
| HBA | 5 |
| HBD | 0 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 32 |
| LogP | 6.865 |
| Activity (Ki) in nM | 371.535 |
| Polar Surface Area (PSA) | 65.97 |
| 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 | 0.875 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.26 |
| Ilogp | 4.34 |
| Xlogp3 | 6.32 |
| Wlogp | 6.84 |
| Mlogp | 4.77 |
| Silicos-it log p | 6.49 |
| Consensus log p | 5.75 |
| Esol log s | -6.98 |
| Esol solubility (mg/ml) | 0.0000511 |
| Esol solubility (mol/l) | 0.0000001 |
| Esol class | Poorly sol |
| Ali log s | -7.49 |
| Ali solubility (mg/ml) | 0.0000157 |
| Ali solubility (mol/l) | 0.00000003 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.85 |
| Silicos-it solubility (mg/ml) | 6.91E-08 |
| Silicos-it solubility (mol/l) | 1.41E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.81 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 2 |
| 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 | 3.84 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.748 |
| Logd | 4.64 |
| Logp | 5.821 |
| F (20%) | 0.001 |
| F (30%) | 0.003 |
| Mdck | 9.13E-06 |
| Ppb | 0.9841 |
| Vdss | 2.543 |
| Fu | 0.0222 |
| Cyp1a2-inh | 0.261 |
| Cyp1a2-sub | 0.876 |
| Cyp2c19-inh | 0.805 |
| Cyp2c19-sub | 0.097 |
| Cl | 3.606 |
| T12 | 0.027 |
| H-ht | 0.232 |
| Dili | 0.98 |
| Roa | 0.418 |
| Fdamdd | 0.176 |
| Skinsen | 0.045 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.683 |
| Bcf | 2.838 |
| Igc50 | 5.001 |
| Lc50 | 6.638 |
| Lc50dm | 5.217 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.167 |
| Nr-ahr | 0.093 |
| Nr-aromatase | 0.974 |
| Nr-er | 0.86 |
| Nr-er-lbd | 0.745 |
| Nr-ppar-gamma | 0.657 |
| Sr-are | 0.931 |
| Sr-atad5 | 0.013 |
| Sr-hse | 0.169 |
| Sr-mmp | 0.963 |
| Sr-p53 | 0.938 |
| Vol | 452.974 |
| Dense | 1.082 |
| Flex | 0.273 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 4 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 1 |
| Qed | 0.301 |
| Synth | 2.712 |
| Fsp3 | 0.261 |
| Mce-18 | 26 |
| Natural product-likeness | -1.244 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |