Compound information
- Natural Products
- ZC181847
- Molecular Formula
- C9H8O3
- Molecular Weight
- 164.047344116 g/mol
- Structure
-
- IUPAC Name
- (2-formylphenyl) acetate
- InChI
- InChI=1S/C9H8O3/c1-7(11)12-9-5-3-2-4-8(9)6-10/h2-6H,1H3
- InChI Key
- JWSIJFDOWHFZTK-UHFFFAOYSA-N
- SMILES
- CC(=O)Oc1ccccc1C=O
- Source
- ZINC000001672090
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 1.213 |
| LogS | -1.736 | LogD | 1.103 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.007 |
| HIA | 0.963 | F20 % | 0.964 |
| F30 % | 0.926 | Caco-2 | -4.327 |
| MDCK | -4.528 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 64.799 |
| VD | 0.721 | Fu | 0.398 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.975 | CYP1A2 substrate | 0.413 |
| CYP2A6 substrate | 0.647 | CYP2B6 substrate | 0.513 |
| CYP2C19 inhibitor | 0.082 | CYP2C19 substrate | 0.6 |
| CYP2C8 substrate | 0.648 | CYP2C9 inhibitor | 0.117 |
| CYP2C9 substrate | 0.069 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.157 | CYP2E1 substrate | 0.44 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.098 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.869 | CL | 6.419 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.133 |
| Mutagenicity | 0.077 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.172 | Skin Sensitization | 0.964 |
| Carcinogenicity | 0.853 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.859 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.614 | IGC50 | 3.121 |
| LC50FM | 4.315 | LC50DM | 4.381 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.125 | NR-AR-LBD | 0.246 |
| NR-AhR | 0.006 | NR-Aromatase | 0.044 |
| NR-ER | 0.25 | NR-ER-LBD | 0.348 |
| NR-PPAR-gamma | 0.48 | SR-ARE | 0.026 |
| SR-ATAD5 | 0.538 | SR-HSE | 0.079 |
| SR-MMP | 0.141 | SR-p53 | 0.585 |