Compound information
- Natural Products
- ZC2035183
- Molecular Formula
- C15H12O
- Molecular Weight
- 208.088815004 g/mol
- Structure
-
- IUPAC Name
- 4-[(E)-styryl]benzaldehyde
- InChI
- InChI=1S/C15H12O/c16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-12H/b7-6+
- InChI Key
- CLXSBHRRZNBTRT-VOTSOKGWSA-N
- SMILES
- O=Cc1ccc(/C=C/c2ccccc2)cc1
- Source
- ZINC000002539416
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 | 3.832 |
| LogS | -5.145 | LogD | 3.385 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.004 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.963 | Caco-2 | -4.927 |
| MDCK | -4.553 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.419 | PPB | 60.867 |
| VD | 0.555 | Fu | 1.907 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.989 | CYP1A2 substrate | 0.714 |
| CYP2A6 substrate | 0.781 | CYP2B6 substrate | 0.678 |
| CYP2C19 inhibitor | 0.688 | CYP2C19 substrate | 0.725 |
| CYP2C8 substrate | 0.679 | CYP2C9 inhibitor | 0.769 |
| CYP2C9 substrate | 0.023 | CYP2D6 inhibitor | 0.456 |
| CYP2D6 substrate | 0.55 | CYP2E1 substrate | 0.856 |
| CYP3A4 inhibitor | 0.049 | CYP3A4 substrate | 0.804 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.477 | CL | 9.25 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.02 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.191 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.555 | Skin Sensitization | 0.994 |
| Carcinogenicity | 0.808 | Eye Corrosion | 0.08 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.206 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.627 | IGC50 | 4.579 |
| LC50FM | 6.229 | LC50DM | 5.665 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.379 | NR-AR-LBD | 0.364 |
| NR-AhR | 0.662 | NR-Aromatase | 0.287 |
| NR-ER | 0.964 | NR-ER-LBD | 0.693 |
| NR-PPAR-gamma | 0.81 | SR-ARE | 0.935 |
| SR-ATAD5 | 0.924 | SR-HSE | 0.131 |
| SR-MMP | 0.232 | SR-p53 | 0.732 |
Similar covalent drugs
No similar covalent drugs found for this compound.