Compound information
- Natural Products
- ZC179386
- Molecular Formula
- C8H6O3
- Molecular Weight
- 150.031694052 g/mol
- Structure
-
- IUPAC Name
- 3-formylbenzoic acid
- InChI
- InChI=1S/C8H6O3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5H,(H,10,11)
- InChI Key
- UHDNUPHSDMOGCR-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(C(=O)O)c1
- Source
- ZINC000002034365
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 1.623 |
| LogS | -2.64 | LogD | 0.142 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.005 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.99 |
| F30 % | 0.744 | Caco-2 | -4.855 |
| MDCK | -5.503 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.949 | PPB | 64.522 |
| VD | 0.407 | Fu | 0.258 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.586 |
| CYP2A6 substrate | 0.786 | CYP2B6 substrate | 0.663 |
| CYP2C19 inhibitor | 0.014 | CYP2C19 substrate | 0.412 |
| CYP2C8 substrate | 0.448 | CYP2C9 inhibitor | 0.011 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.076 | CYP2E1 substrate | 0.948 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.024 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.915 | CL | 4.613 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.262 | Hepatotoxicity | 0.656 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.046 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.068 | Eye Corrosion | 0.092 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.159 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.76 | IGC50 | 2.514 |
| LC50FM | 3.641 | LC50DM | 3.515 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.165 | NR-AR-LBD | 0.211 |
| NR-AhR | 0.004 | NR-Aromatase | 0.037 |
| NR-ER | 0.223 | NR-ER-LBD | 0.288 |
| NR-PPAR-gamma | 0.622 | SR-ARE | 0.074 |
| SR-ATAD5 | 0.418 | SR-HSE | 0.059 |
| SR-MMP | 0.013 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.