Compound information
- Natural Products
- ZC2034320
- Molecular Formula
- C15H12O
- Molecular Weight
- 208.088815004 g/mol
- Structure
-
- IUPAC Name
- 4-[(Z)-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-SREVYHEPSA-N
- SMILES
- O=Cc1ccc(/C=C\c2ccccc2)cc1
- Source
- ZINC000083325301
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 | 3.373 |
| LogS | -5.571 | LogD | 3.143 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.755 | Caco-2 | -4.874 |
| MDCK | -4.636 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.957 | PPB | 64.49 |
| VD | 0.898 | Fu | 0.704 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.707 |
| CYP2A6 substrate | 0.772 | CYP2B6 substrate | 0.685 |
| CYP2C19 inhibitor | 0.852 | CYP2C19 substrate | 0.708 |
| CYP2C8 substrate | 0.682 | CYP2C9 inhibitor | 0.823 |
| CYP2C9 substrate | 0.02 | CYP2D6 inhibitor | 0.131 |
| CYP2D6 substrate | 0.405 | CYP2E1 substrate | 0.943 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.525 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.841 | CL | 11.95 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.037 | Hepatotoxicity | 1.0 |
| Mutagenicity | 0.078 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.278 | Skin Sensitization | 0.904 |
| Carcinogenicity | 0.87 | Eye Corrosion | 0.141 |
| Eye Irritation | 0.981 | Respiratory Toxicity | 0.041 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.848 | IGC50 | 4.36 |
| LC50FM | 6.083 | LC50DM | 5.804 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.125 | NR-AR-LBD | 0.196 |
| NR-AhR | 0.01 | NR-Aromatase | 0.036 |
| NR-ER | 0.244 | NR-ER-LBD | 0.315 |
| NR-PPAR-gamma | 0.188 | SR-ARE | 0.091 |
| SR-ATAD5 | 0.556 | SR-HSE | 0.071 |
| SR-MMP | 0.004 | SR-p53 | 0.013 |
Similar covalent drugs
No similar covalent drugs found for this compound.