Compound information
- Natural Products
- ZC173001
- Molecular Formula
- C9H8O2
- Molecular Weight
- 148.052429496 g/mol
- Structure
-
- IUPAC Name
- 3-oxo-3-phenyl-propanal
- InChI
- InChI=1S/C9H8O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,7H,6H2
- InChI Key
- HCSDAMGBOVWGEO-UHFFFAOYSA-N
- SMILES
- O=CCC(=O)c1ccccc1
- Source
- ZINC000095531993
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 0.938 |
| LogS | -1.659 | LogD | 0.762 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.272 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.99 |
| F30 % | 0.967 | Caco-2 | -4.338 |
| MDCK | -4.412 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.985 | PPB | 46.178 |
| VD | 1.593 | Fu | 0.172 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.519 | CYP1A2 substrate | 0.389 |
| CYP2A6 substrate | 0.699 | CYP2B6 substrate | 0.58 |
| CYP2C19 inhibitor | 0.085 | CYP2C19 substrate | 0.569 |
| CYP2C8 substrate | 0.535 | CYP2C9 inhibitor | 0.058 |
| CYP2C9 substrate | 0.008 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.217 | CYP2E1 substrate | 0.507 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.047 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.903 | CL | 6.494 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.764 |
| Mutagenicity | 0.149 | Rat Oral Acute Toxicity | 0.188 |
| FDAMDD | 0.1 | Skin Sensitization | 0.998 |
| Carcinogenicity | 0.121 | Eye Corrosion | 0.798 |
| Eye Irritation | 0.982 | Respiratory Toxicity | 0.551 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.538 | IGC50 | 3.599 |
| LC50FM | 4.178 | LC50DM | 4.135 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.151 | NR-AR-LBD | 0.279 |
| NR-AhR | 0.028 | NR-Aromatase | 0.046 |
| NR-ER | 0.572 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.548 | SR-ARE | 0.047 |
| SR-ATAD5 | 0.579 | SR-HSE | 0.073 |
| SR-MMP | 0.028 | SR-p53 | 0.121 |
Similar covalent drugs
No similar covalent drugs found for this compound.