Compound information
- Natural Products
- ZC168532
- Molecular Formula
- C9H8O
- Molecular Weight
- 132.057514876 g/mol
- Structure
-
- IUPAC Name
- (Z)-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-DAXSKMNVSA-N
- SMILES
- O=C/C=C\c1ccccc1
- Source
- ZINC000013523661
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 | 1.524 |
| LogS | -2.03 | LogD | 1.321 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.05 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.925 | Caco-2 | -4.473 |
| MDCK | -4.499 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.937 | PPB | 53.769 |
| VD | 1.089 | Fu | 0.183 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.961 | CYP1A2 substrate | 0.596 |
| CYP2A6 substrate | 0.867 | CYP2B6 substrate | 0.672 |
| CYP2C19 inhibitor | 0.294 | CYP2C19 substrate | 0.547 |
| CYP2C8 substrate | 0.566 | CYP2C9 inhibitor | 0.02 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.085 |
| CYP2D6 substrate | 0.259 | CYP2E1 substrate | 0.941 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.142 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.926 | CL | 9.952 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.992 |
| Mutagenicity | 0.994 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.563 | Skin Sensitization | 0.973 |
| Carcinogenicity | 0.861 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.957 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.05 | IGC50 | 3.727 |
| LC50FM | 4.265 | LC50DM | 5.945 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.123 | NR-AR-LBD | 0.241 |
| NR-AhR | 0.029 | NR-Aromatase | 0.023 |
| NR-ER | 0.148 | NR-ER-LBD | 0.276 |
| NR-PPAR-gamma | 0.268 | SR-ARE | 0.507 |
| SR-ATAD5 | 0.303 | SR-HSE | 0.008 |
| SR-MMP | 0.008 | SR-p53 | 0.093 |
Similar covalent drugs
No similar covalent drugs found for this compound.