Compound information
- Natural Products
- ZC172234
- Molecular Formula
- C10H10O3
- Molecular Weight
- 178.06299418 g/mol
- Structure
-
- IUPAC Name
- 3-(4-methoxyphenyl)-3-oxo-propanal
- InChI
- InChI=1S/C10H10O3/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5,7H,6H2,1H3
- InChI Key
- PTBNNFFSVCLJBS-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)CC=O)cc1
- Source
- ZINC000095851228
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 1.013 |
| LogS | -2.214 | LogD | 0.918 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.201 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.987 |
| F30 % | 0.956 | Caco-2 | -4.414 |
| MDCK | -4.449 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.94 | PPB | 55.088 |
| VD | 1.595 | Fu | 0.238 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.985 | CYP1A2 substrate | 0.42 |
| CYP2A6 substrate | 0.641 | CYP2B6 substrate | 0.516 |
| CYP2C19 inhibitor | 0.191 | CYP2C19 substrate | 0.729 |
| CYP2C8 substrate | 0.624 | CYP2C9 inhibitor | 0.318 |
| CYP2C9 substrate | 0.144 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.605 | CYP2E1 substrate | 0.471 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.027 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.924 | CL | 8.576 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.48 |
| Mutagenicity | 0.142 | Rat Oral Acute Toxicity | 0.085 |
| FDAMDD | 0.074 | Skin Sensitization | 0.991 |
| Carcinogenicity | 0.139 | Eye Corrosion | 0.089 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.372 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.454 | IGC50 | 3.548 |
| LC50FM | 4.339 | LC50DM | 3.962 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.242 | NR-AR-LBD | 0.273 |
| NR-AhR | 0.094 | NR-Aromatase | 0.038 |
| NR-ER | 0.768 | NR-ER-LBD | 0.304 |
| NR-PPAR-gamma | 0.558 | SR-ARE | 0.124 |
| SR-ATAD5 | 0.706 | SR-HSE | 0.075 |
| SR-MMP | 0.03 | SR-p53 | 0.295 |
Similar covalent drugs
No similar covalent drugs found for this compound.