Compound information
- Natural Products
- ZC189523
- Molecular Formula
- C10H8O3
- Molecular Weight
- 176.047344116 g/mol
- Structure
-
- IUPAC Name
- (E)-3-(3-formylphenyl)prop-2-enoic acid
- InChI
- InChI=1S/C10H8O3/c11-7-9-3-1-2-8(6-9)4-5-10(12)13/h1-7H,(H,12,13)/b5-4+
- InChI Key
- PQXAPANLBKXEKT-SNAWJCMRSA-N
- SMILES
- O=Cc1cccc(/C=C/C(=O)O)c1
- Source
- ZINC000026544701
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 2.008 |
| LogS | -3.288 | LogD | 0.811 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.003 |
| HIA | 0.957 | F20 % | 0.976 |
| F30 % | 0.956 | Caco-2 | -4.596 |
| MDCK | -4.681 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.2 | PPB | 69.467 |
| VD | 0.258 | Fu | 0.79 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.637 |
| CYP2A6 substrate | 0.762 | CYP2B6 substrate | 0.621 |
| CYP2C19 inhibitor | 0.01 | CYP2C19 substrate | 0.36 |
| CYP2C8 substrate | 0.529 | CYP2C9 inhibitor | 0.015 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.15 |
| CYP2D6 substrate | 0.117 | CYP2E1 substrate | 0.837 |
| CYP3A4 inhibitor | 0.071 | CYP3A4 substrate | 0.036 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.904 | CL | 4.359 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.11 | Hepatotoxicity | 0.837 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.321 | Skin Sensitization | 0.05 |
| Carcinogenicity | 0.362 | Eye Corrosion | 0.086 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.206 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.355 | IGC50 | 3.29 |
| LC50FM | 3.978 | LC50DM | 4.285 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.208 | NR-AR-LBD | 0.252 |
| NR-AhR | 0.004 | NR-Aromatase | 0.037 |
| NR-ER | 0.285 | NR-ER-LBD | 0.347 |
| NR-PPAR-gamma | 0.812 | SR-ARE | 0.149 |
| SR-ATAD5 | 0.531 | SR-HSE | 0.053 |
| SR-MMP | 0.011 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.