| General Information | |
|---|---|
| ZINC ID | ZINC000071329144 |
| Molecular Weight (Da) | 560 |
| SMILES | COc1ccc(-c2c(Br)c(C(=O)NC3(C#N)CCOCC3)nn2-c2cccc(Br)c2)cc1 |
| Molecular Formula | C23Br2N4O3 |
| Action | Antagonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 130.032 |
| HBA | 5 |
| HBD | 1 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 32 |
| LogP | 4.291 |
| Activity (Ki) in nM | 354.813 |
| Polar Surface Area (PSA) | 89.17 |
| 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 | 1.14207863 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 17 |
| Fraction csp3 | 0.26 |
| Ilogp | 3.91 |
| Xlogp3 | 4.5 |
| Wlogp | 4.88 |
| Mlogp | 2.79 |
| Silicos-it log p | 4.54 |
| Consensus log p | 4.12 |
| Esol log s | -6.15 |
| Esol solubility (mg/ml) | 0.000401 |
| Esol solubility (mol/l) | 0.00000071 |
| Esol class | Poorly sol |
| Ali log s | -6.09 |
| Ali solubility (mg/ml) | 0.000452 |
| Ali solubility (mol/l) | 0.0000008 |
| Ali class | Poorly sol |
| Silicos-it logsw | -8.23 |
| Silicos-it solubility (mg/ml) | 0.00000331 |
| Silicos-it solubility (mol/l) | 5.90E-09 |
| Silicos-it class | Poorly soluble |
| Pgp substrate | |
| Log kp (cm/s) | -6.52 |
| Lipinski number of violations | 1 |
| Ghose number of violations | 1 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 2 |
| Synthetic accessibility | 3.42 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -6.144 |
| Logd | 3.765 |
| Logp | 3.983 |
| F (20%) | 0.404 |
| F (30%) | 0.109 |
| Mdck | - |
| Ppb | 97.13% |
| Vdss | 1.01 |
| Fu | 3.86% |
| Cyp1a2-inh | 0.642 |
| Cyp1a2-sub | 0.138 |
| Cyp2c19-inh | 0.864 |
| Cyp2c19-sub | 0.066 |
| Cl | 1.517 |
| T12 | 0.101 |
| H-ht | 0.492 |
| Dili | 0.978 |
| Roa | 0.948 |
| Fdamdd | 0.76 |
| Skinsen | 0.163 |
| Ec | 0.003 |
| Ei | 0.013 |
| Respiratory | 0.853 |
| Bcf | 1.166 |
| Igc50 | 4.075 |
| Lc50 | 6.195 |
| Lc50dm | 5.787 |
| Nr-ar | 0.009 |
| Nr-ar-lbd | 0.049 |
| Nr-ahr | 0.874 |
| Nr-aromatase | 0.752 |
| Nr-er | 0.703 |
| Nr-er-lbd | 0.006 |
| Nr-ppar-gamma | 0.797 |
| Sr-are | 0.766 |
| Sr-atad5 | 0.409 |
| Sr-hse | 0.787 |
| Sr-mmp | 0.816 |
| Sr-p53 | 0.961 |
| Vol | 452.062 |
| Dense | 1.234 |
| Flex | 0.24 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 1 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | - |
| Toxicophores | 2 |
| Qed | 0.481 |
| Synth | 2.8 |
| Fsp3 | 0.261 |
| Mce-18 | 56.276 |
| Natural product-likeness | -1.39 |
| Alarm nmr | 2 |
| Bms | 1 |
| Chelating | 0 |
| Pfizer | - |
| Gsk | Rejected |
| Goldentriangle | Rejected |