Compound information
- Natural Products
- ZC164889
- Molecular Formula
- C9H8O2
- Molecular Weight
- 148.052429496 g/mol
- Structure
-
- IUPAC Name
- (E)-3-(2-hydroxyphenyl)prop-2-enal
- InChI
- InChI=1S/C9H8O2/c10-7-3-5-8-4-1-2-6-9(8)11/h1-7,11H/b5-3+
- InChI Key
- BSDNZCQPDVTDET-HWKANZROSA-N
- SMILES
- O=C/C=C/c1ccccc1O
- Source
- ZINC000001704590
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 2.114 |
| LogS | -1.892 | LogD | 1.563 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.896 | Caco-2 | -4.549 |
| MDCK | -4.627 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.102 | PPB | 78.966 |
| VD | 0.341 | Fu | 0.873 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.576 |
| CYP2A6 substrate | 0.814 | CYP2B6 substrate | 0.618 |
| CYP2C19 inhibitor | 0.018 | CYP2C19 substrate | 0.513 |
| CYP2C8 substrate | 0.623 | CYP2C9 inhibitor | 0.019 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.094 |
| CYP2D6 substrate | 0.354 | CYP2E1 substrate | 0.876 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.135 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.878 | CL | 11.527 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.617 |
| Mutagenicity | 0.928 | Rat Oral Acute Toxicity | 0.404 |
| FDAMDD | 0.41 | Skin Sensitization | 0.734 |
| Carcinogenicity | 0.956 | Eye Corrosion | 0.987 |
| Eye Irritation | 0.977 | Respiratory Toxicity | 0.965 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.207 | IGC50 | 3.675 |
| LC50FM | 4.657 | LC50DM | 5.751 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.137 | NR-AR-LBD | 0.302 |
| NR-AhR | 0.032 | NR-Aromatase | 0.065 |
| NR-ER | 0.484 | NR-ER-LBD | 0.527 |
| NR-PPAR-gamma | 0.802 | SR-ARE | 0.721 |
| SR-ATAD5 | 0.707 | SR-HSE | 0.122 |
| SR-MMP | 0.76 | SR-p53 | 0.089 |
Similar covalent drugs
No similar covalent drugs found for this compound.