Compound information
- Natural Products
- NACP67179
- Molecular Formula
- C9H8O
- Molecular Weight
- 132.057514876 g/mol
- Structure
-
- IUPAC Name
- 3-phenylprop-2-enal
- InChI
- InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H
- InChI Key
- KJPRLNWUNMBNBZ-UHFFFAOYSA-N
- SMILES
- O=CC=CC=1C=CC=CC1
- CAS
- 104-55-2
- SuperClass
- Phenylpropanoids and polyketides
- Class
- Cinnamaldehydes
- SubClass
- NaN
- Source
- CNP0279382
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 1 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 1.985 |
| LogS | -1.867 | LogD | 1.706 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.274 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.991 |
| F30 % | 0.873 | Caco-2 | -4.55 |
| MDCK | -4.354 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.955 | PPB | 41.192 |
| VD | 0.797 | Fu | 0.388 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.976 | CYP1A2 substrate | 0.616 |
| CYP2A6 substrate | 0.888 | CYP2B6 substrate | 0.672 |
| CYP2C19 inhibitor | 0.244 | CYP2C19 substrate | 0.616 |
| CYP2C8 substrate | 0.564 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 0.015 | CYP2D6 inhibitor | 0.032 |
| CYP2D6 substrate | 0.403 | CYP2E1 substrate | 0.932 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.213 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.691 | CL | 7.566 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.286 |
| Mutagenicity | 0.96 | Rat Oral Acute Toxicity | 0.386 |
| FDAMDD | 0.573 | Skin Sensitization | 0.997 |
| Carcinogenicity | 0.906 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.977 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.961 | IGC50 | 4.411 |
| LC50FM | 5.343 | LC50DM | 6.041 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.096 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.006 | NR-Aromatase | 0.049 |
| NR-ER | 0.313 | NR-ER-LBD | 0.328 |
| NR-PPAR-gamma | 0.577 | SR-ARE | 0.114 |
| SR-ATAD5 | 0.52 | SR-HSE | 0.101 |
| SR-MMP | 0.02 | SR-p53 | 0.05 |
Similar covalent drugs
No similar covalent drugs found for this compound.