| General Information | |
|---|---|
| ZINC ID | ZINC000040414131 |
| Molecular Weight (Da) | 472 |
| SMILES | Cc1c(-c2nnc(C(C)(C)C)o2)nc(-c2ccccc2Cl)n1-c1ccc(Br)cc1 |
| Molecular Formula | C22Br1Cl1N4O1 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 118.003 |
| HBA | 4 |
| HBD | 0 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 29 |
| LogP | 6.473 |
| Activity (Ki) in nM | 31.6228 |
| 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 | 1.181 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 22 |
| Fraction csp3 | 0.23 |
| Ilogp | 4.18 |
| Xlogp3 | 6.29 |
| Wlogp | 6.61 |
| Mlogp | 4.87 |
| Silicos-it log p | 5.95 |
| Consensus log p | 5.58 |
| Esol log s | -7.03 |
| Esol solubility (mg/ml) | 0.0000445 |
| Esol solubility (mol/l) | 9.44E-08 |
| Esol class | Poorly sol |
| Ali log s | -7.27 |
| Ali solubility (mg/ml) | 0.0000253 |
| Ali solubility (mol/l) | 5.37E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -9.35 |
| Silicos-it solubility (mg/ml) | 0.00000021 |
| Silicos-it solubility (mol/l) | 4.49E-10 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -4.71 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| 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 | 3.7 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.086 |
| Logd | 4.528 |
| Logp | 5.584 |
| F (20%) | 0.001 |
| F (30%) | 0.002 |
| Mdck | - |
| Ppb | 98.59% |
| Vdss | 2.718 |
| Fu | 3.82% |
| Cyp1a2-inh | 0.564 |
| Cyp1a2-sub | 0.705 |
| Cyp2c19-inh | 0.662 |
| Cyp2c19-sub | 0.108 |
| Cl | 1.26 |
| T12 | 0.034 |
| H-ht | 0.263 |
| Dili | 0.95 |
| Roa | 0.355 |
| Fdamdd | 0.473 |
| Skinsen | 0.029 |
| Ec | 0.003 |
| Ei | 0.02 |
| Respiratory | 0.866 |
| Bcf | 2.892 |
| Igc50 | 4.839 |
| Lc50 | 5.94 |
| Lc50dm | 5.524 |
| Nr-ar | 0.011 |
| Nr-ar-lbd | 0.129 |
| Nr-ahr | 0.092 |
| Nr-aromatase | 0.96 |
| Nr-er | 0.85 |
| Nr-er-lbd | 0.082 |
| Nr-ppar-gamma | 0.047 |
| Sr-are | 0.89 |
| Sr-atad5 | 0.071 |
| Sr-hse | 0.025 |
| Sr-mmp | 0.849 |
| Sr-p53 | 0.65 |
| Vol | 415.75 |
| Dense | 1.131 |
| Flex | 0.182 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 3 |
| Skin sensitization | 0 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.337 |
| Synth | 2.592 |
| Fsp3 | 0.227 |
| Mce-18 | 25 |
| Natural product-likeness | -1.418 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Accepted |