Compound information
- Natural Products
- ZC195373
- Molecular Formula
- C10H10O3
- Molecular Weight
- 178.06299418 g/mol
- Structure
-
- IUPAC Name
- ethyl 3-formylbenzoate
- InChI
- InChI=1S/C10H10O3/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-7H,2H2,1H3
- InChI Key
- XZYGRRSTJVFZLS-UHFFFAOYSA-N
- SMILES
- CCOC(=O)c1cccc(C=O)c1
- Source
- ZINC000012359865
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 | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 2.288 |
| LogS | -2.768 | LogD | 1.892 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.082 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.53 |
| F30 % | 0.655 | Caco-2 | -4.577 |
| MDCK | -4.484 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.676 | PPB | 56.411 |
| VD | 0.911 | Fu | 0.258 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.71 |
| CYP2A6 substrate | 0.892 | CYP2B6 substrate | 0.807 |
| CYP2C19 inhibitor | 0.793 | CYP2C19 substrate | 0.626 |
| CYP2C8 substrate | 0.49 | CYP2C9 inhibitor | 0.232 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.088 |
| CYP2D6 substrate | 0.201 | CYP2E1 substrate | 0.93 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.821 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.868 | CL | 8.712 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.097 | Hepatotoxicity | 0.19 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.0 |
| FDAMDD | 0.095 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.071 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.155 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.699 | IGC50 | 3.482 |
| LC50FM | 4.516 | LC50DM | 3.902 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.086 | NR-AR-LBD | 0.197 |
| NR-AhR | 0.003 | NR-Aromatase | 0.039 |
| NR-ER | 0.35 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.233 | SR-ARE | 0.016 |
| SR-ATAD5 | 0.573 | SR-HSE | 0.054 |
| SR-MMP | 0.006 | SR-p53 | 0.018 |
Similar covalent drugs
No similar covalent drugs found for this compound.