Compound information
- Natural Products
- ZC1287646
- Molecular Formula
- C13H13BrO4
- Molecular Weight
- 311.999720996 g/mol
- Structure
-
- IUPAC Name
- 7-(4-bromophenyl)-4,7-dioxo-heptanoic acid
- InChI
- InChI=1S/C13H13BrO4/c14-10-3-1-9(2-4-10)12(16)7-5-11(15)6-8-13(17)18/h1-4H,5-8H2,(H,17,18)
- InChI Key
- QUWWDXXCUIFCCD-UHFFFAOYSA-N
- SMILES
- O=C(O)CCC(=O)CCC(=O)c1ccc(Br)cc1
- Source
- ZINC000002483135
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.44 Å2 | LogP | 1.834 |
| LogS | -3.057 | LogD | 0.677 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.008 |
| HIA | 0.969 | F20 % | 0.99 |
| F30 % | 0.98 | Caco-2 | -4.592 |
| MDCK | -4.542 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.873 | PPB | 40.225 |
| VD | 0.35 | Fu | 0.798 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.011 | CYP1A2 substrate | 0.312 |
| CYP2A6 substrate | 0.292 | CYP2B6 substrate | 0.41 |
| CYP2C19 inhibitor | 0.248 | CYP2C19 substrate | 0.468 |
| CYP2C8 substrate | 0.536 | CYP2C9 inhibitor | 0.059 |
| CYP2C9 substrate | 0.033 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.288 | CYP2E1 substrate | 0.204 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.135 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.922 | CL | 1.421 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.903 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.375 |
| FDAMDD | 0.417 | Skin Sensitization | 0.036 |
| Carcinogenicity | 0.012 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.456 | Respiratory Toxicity | 0.047 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.096 | IGC50 | 3.026 |
| LC50FM | 3.537 | LC50DM | 3.951 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.152 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.023 | NR-Aromatase | 0.036 |
| NR-ER | 0.371 | NR-ER-LBD | 0.257 |
| NR-PPAR-gamma | 0.776 | SR-ARE | 0.043 |
| SR-ATAD5 | 0.395 | SR-HSE | 0.055 |
| SR-MMP | 0.012 | SR-p53 | 0.055 |
Similar covalent drugs
No similar covalent drugs found for this compound.