Compound information
- Natural Products
- NACP24657
- Molecular Formula
- C10H10O3
- Molecular Weight
- 178.06299418 g/mol
- Structure
-
- IUPAC Name
- 3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal
- InChI
- InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3
- InChI Key
- DKZBBWMURDFHNE-UHFFFAOYSA-N
- SMILES
- O=CC=CC1=CC=C(O)C(OC)=C1
- CAS
- 20649-42-7
- SuperClass
- Benzenoids
- Class
- Phenols
- SubClass
- Methoxyphenols
- Source
- CNP0326347
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.53 Å2 | LogP | 1.357 |
| LogS | -2.001 | LogD | 1.454 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.22 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.928 | Caco-2 | -4.561 |
| MDCK | -4.632 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.077 | PPB | 73.982 |
| VD | 0.839 | Fu | 0.592 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.94 | CYP1A2 substrate | 0.701 |
| CYP2A6 substrate | 0.843 | CYP2B6 substrate | 0.598 |
| CYP2C19 inhibitor | 0.119 | CYP2C19 substrate | 0.621 |
| CYP2C8 substrate | 0.64 | CYP2C9 inhibitor | 0.168 |
| CYP2C9 substrate | 0.285 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.574 | CYP2E1 substrate | 0.883 |
| CYP3A4 inhibitor | 0.101 | CYP3A4 substrate | 0.047 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.911 | CL | 12.461 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.051 |
| Mutagenicity | 0.698 | Rat Oral Acute Toxicity | 0.832 |
| FDAMDD | 0.439 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.909 | Eye Corrosion | 0.877 |
| Eye Irritation | 0.967 | Respiratory Toxicity | 0.983 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.0 | IGC50 | 4.83 |
| LC50FM | 5.417 | LC50DM | 5.992 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.164 | NR-AR-LBD | 0.374 |
| NR-AhR | 0.014 | NR-Aromatase | 0.059 |
| NR-ER | 0.561 | NR-ER-LBD | 0.513 |
| NR-PPAR-gamma | 0.794 | SR-ARE | 0.42 |
| SR-ATAD5 | 0.672 | SR-HSE | 0.343 |
| SR-MMP | 0.174 | SR-p53 | 0.548 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.