Compound information
- Natural Products
- ZC165135
- Molecular Formula
- C9H8O
- Molecular Weight
- 132.057514876 g/mol
- Structure
-
- IUPAC Name
- (E)-3-phenylprop-2-enal
- InChI
- InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
- InChI Key
- KJPRLNWUNMBNBZ-QPJJXVBHSA-N
- SMILES
- O=C/C=C/c1ccccc1
- Source
- ZINC000001532777
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 | 2.117 |
| LogS | -1.837 | LogD | 1.898 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.003 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.938 | Caco-2 | -4.647 |
| MDCK | -4.455 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.798 | PPB | 50.215 |
| VD | 0.352 | Fu | 0.71 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.187 | CYP1A2 substrate | 0.629 |
| CYP2A6 substrate | 0.875 | CYP2B6 substrate | 0.695 |
| CYP2C19 inhibitor | 0.076 | CYP2C19 substrate | 0.538 |
| CYP2C8 substrate | 0.56 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.341 |
| CYP2D6 substrate | 0.422 | CYP2E1 substrate | 0.922 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.223 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.693 | CL | 9.132 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.936 | Rat Oral Acute Toxicity | 0.015 |
| FDAMDD | 0.509 | Skin Sensitization | 0.824 |
| Carcinogenicity | 0.902 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.972 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.982 | IGC50 | 3.671 |
| LC50FM | 4.364 | LC50DM | 5.781 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.09 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.006 | NR-Aromatase | 0.049 |
| NR-ER | 0.381 | NR-ER-LBD | 0.359 |
| NR-PPAR-gamma | 0.453 | SR-ARE | 0.084 |
| SR-ATAD5 | 0.537 | SR-HSE | 0.058 |
| SR-MMP | 0.008 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.