| General Information | |
|---|---|
| ZINC ID | ZINC000003820128 |
| Molecular Weight (Da) | 487 |
| SMILES | Cc1c(-c2cn(C(C)(C)c3ccccc3)cn2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 |
| Molecular Formula | C28H24Cl2N4 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 139.288 |
| HBA | 2 |
| HBD | 0 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 34 |
| LogP | 7.8 |
| Activity (Ki) in nM | 0.1 |
| Polar Surface Area (PSA) | 35.64 |
| 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 | 1.162 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 28 |
| Fraction csp3 | 0.14 |
| Ilogp | 4.68 |
| Xlogp3 | 7.15 |
| Wlogp | 7.8 |
| Mlogp | 5.24 |
| Silicos-it log p | 6.6 |
| Consensus log p | 6.29 |
| Esol log s | -7.65 |
| Esol solubility (mg/ml) | 0.000011 |
| Esol solubility (mol/l) | 2.26E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.72 |
| Ali solubility (mg/ml) | 0.0000093 |
| Ali solubility (mol/l) | 1.91E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -10.77 |
| Silicos-it solubility (mg/ml) | 8.32E-09 |
| Silicos-it solubility (mol/l) | 1.71E-11 |
| Silicos-it class | Insoluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.2 |
| 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 | 3.72 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -7.222 |
| Logd | 5.349 |
| Logp | 6.875 |
| F (20%) | 0.031 |
| F (30%) | 0.004 |
| Mdck | - |
| Ppb | 97.50% |
| Vdss | 2.519 |
| Fu | 1.70% |
| Cyp1a2-inh | 0.322 |
| Cyp1a2-sub | 0.601 |
| Cyp2c19-inh | 0.92 |
| Cyp2c19-sub | 0.078 |
| Cl | 6.832 |
| T12 | 0.029 |
| H-ht | 0.05 |
| Dili | 0.985 |
| Roa | 0.153 |
| Fdamdd | 0.529 |
| Skinsen | 0.312 |
| Ec | 0.003 |
| Ei | 0.035 |
| Respiratory | 0.038 |
| Bcf | 3.619 |
| Igc50 | 5.198 |
| Lc50 | 6.751 |
| Lc50dm | 5.372 |
| Nr-ar | 0.002 |
| Nr-ar-lbd | 0.005 |
| Nr-ahr | 0.493 |
| Nr-aromatase | 0.991 |
| Nr-er | 0.872 |
| Nr-er-lbd | 0.694 |
| Nr-ppar-gamma | 0.012 |
| Sr-are | 0.933 |
| Sr-atad5 | 0.032 |
| Sr-hse | 0.868 |
| Sr-mmp | 0.95 |
| Sr-p53 | 0.912 |
| Vol | 490.197 |
| Dense | 0.992 |
| Flex | 0.179 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.254 |
| Synth | 2.721 |
| Fsp3 | 0.143 |
| Mce-18 | 29 |
| Natural product-likeness | -1.035 |
| Alarm nmr | 0 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |