| General Information | |
|---|---|
| ZINC ID | ZINC000071316935 |
| Molecular Weight (Da) | 493 |
| SMILES | COc1ccc(-c2c(C)c(C(=O)NC3(C#N)CCCCC3)nn2-c2ccccc2Br)cc1 |
| Molecular Formula | C25Br1N4O2 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 129.988 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 6.046 |
| Activity (Ki) in nM | 2754.229 |
| Polar Surface Area (PSA) | 79.94 |
| 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 | 1.094 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.32 |
| Ilogp | 4.02 |
| Xlogp3 | 5.58 |
| Wlogp | 5.58 |
| Mlogp | 3.42 |
| Silicos-it log p | 5.03 |
| Consensus log p | 4.72 |
| Esol log s | -6.41 |
| Esol solubility (mg/ml) | 0.000191 |
| Esol solubility (mol/l) | 0.00000038 |
| Esol class | Poorly sol |
| Ali log s | -7.02 |
| Ali solubility (mg/ml) | 0.0000471 |
| Ali solubility (mol/l) | 9.54E-08 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.38 |
| Silicos-it solubility (mg/ml) | 0.00000205 |
| Silicos-it solubility (mol/l) | 4.15E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -5.35 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| 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 | 3.43 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.519 |
| Logd | 4.24 |
| Logp | 5.041 |
| F (20%) | 0.002 |
| F (30%) | 0.005 |
| Mdck | 2.04E-05 |
| Ppb | 0.9683 |
| Vdss | 0.649 |
| Fu | 0.0288 |
| Cyp1a2-inh | 0.253 |
| Cyp1a2-sub | 0.698 |
| Cyp2c19-inh | 0.862 |
| Cyp2c19-sub | 0.241 |
| Cl | 1.67 |
| T12 | 0.062 |
| H-ht | 0.682 |
| Dili | 0.975 |
| Roa | 0.971 |
| Fdamdd | 0.831 |
| Skinsen | 0.167 |
| Ec | 0.003 |
| Ei | 0.022 |
| Respiratory | 0.957 |
| Bcf | 1.364 |
| Igc50 | 4.906 |
| Lc50 | 6.371 |
| Lc50dm | 5.851 |
| Nr-ar | 0.007 |
| Nr-ar-lbd | 0.016 |
| Nr-ahr | 0.871 |
| Nr-aromatase | 0.922 |
| Nr-er | 0.796 |
| Nr-er-lbd | 0.012 |
| Nr-ppar-gamma | 0.632 |
| Sr-are | 0.864 |
| Sr-atad5 | 0.578 |
| Sr-hse | 0.624 |
| Sr-mmp | 0.874 |
| Sr-p53 | 0.972 |
| Vol | 458.58 |
| Dense | 1.073 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 0 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 1 |
| Toxicophores | 2 |
| Qed | 0.504 |
| Synth | 2.598 |
| Fsp3 | 0.32 |
| Mce-18 | 56.727 |
| Natural product-likeness | -1.121 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | 1 |
| Gsk | Rejected |
| Goldentriangle | Accepted |