Compound information
- Natural Products
- ZC169311
- Molecular Formula
- C9H8O2
- Molecular Weight
- 148.052429496 g/mol
- Structure
-
- IUPAC Name
- (Z)-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-HYXAFXHYSA-N
- SMILES
- O=C/C=C\c1ccccc1O
- Source
- ZINC000013547077
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 | 1.596 |
| LogS | -2.17 | LogD | 1.032 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.994 |
| F30 % | 0.896 | Caco-2 | -4.484 |
| MDCK | -4.554 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.035 | PPB | 79.401 |
| VD | 0.775 | Fu | 0.328 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.196 | CYP1A2 substrate | 0.547 |
| CYP2A6 substrate | 0.803 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.062 | CYP2C19 substrate | 0.536 |
| CYP2C8 substrate | 0.631 | CYP2C9 inhibitor | 0.03 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.072 |
| CYP2D6 substrate | 0.249 | CYP2E1 substrate | 0.883 |
| CYP3A4 inhibitor | 0.037 | CYP3A4 substrate | 0.137 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.969 | CL | 13.908 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.674 |
| Mutagenicity | 0.993 | Rat Oral Acute Toxicity | 0.197 |
| FDAMDD | 0.284 | Skin Sensitization | 0.78 |
| Carcinogenicity | 0.968 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.985 | Respiratory Toxicity | 0.956 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.116 | IGC50 | 4.109 |
| LC50FM | 4.454 | LC50DM | 5.67 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.115 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.023 | NR-Aromatase | 0.022 |
| NR-ER | 0.147 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.437 | SR-ARE | 0.856 |
| SR-ATAD5 | 0.375 | SR-HSE | 0.008 |
| SR-MMP | 0.013 | SR-p53 | 0.197 |
Similar covalent drugs
No similar covalent drugs found for this compound.