Compound information
- Natural Products
- ZC2038699
- Molecular Formula
- C15H12O
- Molecular Weight
- 208.088815004 g/mol
- Structure
-
- IUPAC Name
- 3-(4-vinylphenyl)benzaldehyde
- InChI
- InChI=1S/C15H12O/c1-2-12-6-8-14(9-7-12)15-5-3-4-13(10-15)11-16/h2-11H,1H2
- InChI Key
- FFOHFDYWQRZWDM-UHFFFAOYSA-N
- SMILES
- C=Cc1ccc(-c2cccc(C=O)c2)cc1
- Source
- ZINC000098178255
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| Heteroatom Count | 1 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.254 |
| LogS | -4.758 | LogD | 3.58 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.681 |
| HIA | 0.958 | F20 % | 0.983 |
| F30 % | 0.941 | Caco-2 | -4.574 |
| MDCK | -4.647 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.097 | PPB | 53.774 |
| VD | 1.051 | Fu | 1.367 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.765 |
| CYP2A6 substrate | 0.71 | CYP2B6 substrate | 0.754 |
| CYP2C19 inhibitor | 0.582 | CYP2C19 substrate | 0.751 |
| CYP2C8 substrate | 0.695 | CYP2C9 inhibitor | 0.309 |
| CYP2C9 substrate | 0.05 | CYP2D6 inhibitor | 0.05 |
| CYP2D6 substrate | 0.742 | CYP2E1 substrate | 0.944 |
| CYP3A4 inhibitor | 0.057 | CYP3A4 substrate | 0.539 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.243 | CL | 9.098 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.236 | Hepatotoxicity | 0.99 |
| Mutagenicity | 0.109 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.345 | Skin Sensitization | 0.927 |
| Carcinogenicity | 0.374 | Eye Corrosion | 0.886 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.032 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.512 | IGC50 | 4.496 |
| LC50FM | 6.325 | LC50DM | 5.931 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.375 | NR-AR-LBD | 0.292 |
| NR-AhR | 0.01 | NR-Aromatase | 0.048 |
| NR-ER | 0.842 | NR-ER-LBD | 0.678 |
| NR-PPAR-gamma | 0.866 | SR-ARE | 0.33 |
| SR-ATAD5 | 0.795 | SR-HSE | 0.11 |
| SR-MMP | 0.195 | SR-p53 | 0.588 |
Similar covalent drugs
No similar covalent drugs found for this compound.