Compound information
- Natural Products
- NACP12243
- Molecular Formula
- C9H8O2
- Molecular Weight
- 148.052429496 g/mol
- Structure
-
- IUPAC Name
- 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
- InChI Key
- BSDNZCQPDVTDET-UHFFFAOYSA-N
- SMILES
- O=CC=CC=1C=CC=CC1O
- CAS
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Cinnamaldehydes
- SubClass
- NaN
- Source
- CNP0237654
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 | 1.936 |
| LogS | -1.595 | LogD | 1.315 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.079 | Pgp substrate | 0.004 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.817 | Caco-2 | -4.465 |
| MDCK | -4.535 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.241 | PPB | 71.399 |
| VD | 0.624 | Fu | 0.812 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.793 | CYP1A2 substrate | 0.563 |
| CYP2A6 substrate | 0.815 | CYP2B6 substrate | 0.579 |
| CYP2C19 inhibitor | 0.135 | CYP2C19 substrate | 0.571 |
| CYP2C8 substrate | 0.638 | CYP2C9 inhibitor | 0.14 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.37 | CYP2E1 substrate | 0.877 |
| CYP3A4 inhibitor | 0.074 | CYP3A4 substrate | 0.166 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.856 | CL | 11.505 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.071 |
| Mutagenicity | 0.963 | Rat Oral Acute Toxicity | 0.924 |
| FDAMDD | 0.467 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.944 | Eye Corrosion | 0.983 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.978 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.17 | IGC50 | 4.785 |
| LC50FM | 5.423 | LC50DM | 5.865 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.107 | NR-AR-LBD | 0.363 |
| NR-AhR | 0.046 | NR-Aromatase | 0.067 |
| NR-ER | 0.431 | NR-ER-LBD | 0.507 |
| NR-PPAR-gamma | 0.833 | SR-ARE | 0.847 |
| SR-ATAD5 | 0.667 | SR-HSE | 0.338 |
| SR-MMP | 0.458 | SR-p53 | 0.588 |
Similar covalent drugs
No similar covalent drugs found for this compound.