Compound information
- Natural Products
- ZC726739
- Molecular Formula
- C9H8O
- Molecular Weight
- 132.057514876 g/mol
- Structure
-
- IUPAC Name
- 3-vinylbenzaldehyde
- InChI
- InChI=1S/C9H8O/c1-2-8-4-3-5-9(6-8)7-10/h2-7H,1H2
- InChI Key
- CATOVPRCMWIZLR-UHFFFAOYSA-N
- SMILES
- C=Cc1cccc(C=O)c1
- Source
- ZINC000002006167
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 | 2.442 |
| LogS | -2.682 | LogD | 1.885 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.06 | Pgp substrate | 0.002 |
| HIA | 0.958 | F20 % | 0.978 |
| F30 % | 0.939 | Caco-2 | -4.539 |
| MDCK | -4.603 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.964 | PPB | 56.614 |
| VD | 0.925 | Fu | 0.373 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.954 | CYP1A2 substrate | 0.698 |
| CYP2A6 substrate | 0.868 | CYP2B6 substrate | 0.758 |
| CYP2C19 inhibitor | 0.354 | CYP2C19 substrate | 0.569 |
| CYP2C8 substrate | 0.584 | CYP2C9 inhibitor | 0.05 |
| CYP2C9 substrate | 0.012 | CYP2D6 inhibitor | 0.07 |
| CYP2D6 substrate | 0.528 | CYP2E1 substrate | 0.989 |
| CYP3A4 inhibitor | 0.024 | CYP3A4 substrate | 0.093 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.679 | CL | 9.831 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.989 |
| Mutagenicity | 0.098 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.345 | Skin Sensitization | 0.985 |
| Carcinogenicity | 0.162 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.237 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.897 | IGC50 | 3.364 |
| LC50FM | 4.593 | LC50DM | 4.805 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.072 | NR-AR-LBD | 0.198 |
| NR-AhR | 0.005 | NR-Aromatase | 0.048 |
| NR-ER | 0.251 | NR-ER-LBD | 0.331 |
| NR-PPAR-gamma | 0.432 | SR-ARE | 0.04 |
| SR-ATAD5 | 0.636 | SR-HSE | 0.064 |
| SR-MMP | 0.009 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.