Compound information
- Natural Products
- ZC633708
- Molecular Formula
- C13H14O5
- Molecular Weight
- 250.084123548 g/mol
- Structure
-
- IUPAC Name
- 6-(4-methoxyphenyl)-4,6-dioxo-hexanoic acid
- InChI
- InChI=1S/C13H14O5/c1-18-11-5-2-9(3-6-11)12(15)8-10(14)4-7-13(16)17/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
- InChI Key
- YGALNQCDTCUKIC-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)CC(=O)CCC(=O)O)cc1
- Source
- ZINC000049837798
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 | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 80.67 Å2 | LogP | 1.089 |
| LogS | -2.77 | LogD | -0.15 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.006 |
| HIA | 0.964 | F20 % | 0.992 |
| F30 % | 0.956 | Caco-2 | -4.706 |
| MDCK | -4.49 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.542 | PPB | 43.083 |
| VD | 0.241 | Fu | 0.139 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.346 |
| CYP2A6 substrate | 0.317 | CYP2B6 substrate | 0.504 |
| CYP2C19 inhibitor | 0.189 | CYP2C19 substrate | 0.444 |
| CYP2C8 substrate | 0.647 | CYP2C9 inhibitor | 0.023 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.17 | CYP2E1 substrate | 0.149 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.011 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.975 | CL | 6.57 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.251 |
| Mutagenicity | 0.047 | Rat Oral Acute Toxicity | 0.343 |
| FDAMDD | 0.072 | Skin Sensitization | 0.389 |
| Carcinogenicity | 0.095 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.431 | Respiratory Toxicity | 0.038 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.301 | IGC50 | 2.381 |
| LC50FM | 3.763 | LC50DM | 3.477 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.209 | NR-AR-LBD | 0.419 |
| NR-AhR | 0.044 | NR-Aromatase | 0.032 |
| NR-ER | 0.468 | NR-ER-LBD | 0.246 |
| NR-PPAR-gamma | 0.719 | SR-ARE | 0.042 |
| SR-ATAD5 | 0.504 | SR-HSE | 0.053 |
| SR-MMP | 0.012 | SR-p53 | 0.044 |
Similar covalent drugs
No similar covalent drugs found for this compound.