Compound information
- Natural Products
- ZC187008
- Molecular Formula
- C9H10O2
- Molecular Weight
- 150.06807956 g/mol
- Structure
-
- IUPAC Name
- 3-ethyl-4-hydroxy-benzaldehyde
- InChI
- InChI=1S/C9H10O2/c1-2-8-5-7(6-10)3-4-9(8)11/h3-6,11H,2H2,1H3
- InChI Key
- GANMHEZDTJWGJW-UHFFFAOYSA-N
- SMILES
- CCc1cc(C=O)ccc1O
- Source
- ZINC000095711064
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 1.856 |
| LogS | -1.892 | LogD | 1.631 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.984 |
| F30 % | 0.929 | Caco-2 | -4.61 |
| MDCK | -4.777 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.508 | PPB | 81.58 |
| VD | 1.331 | Fu | 0.48 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.899 | CYP1A2 substrate | 0.61 |
| CYP2A6 substrate | 0.798 | CYP2B6 substrate | 0.673 |
| CYP2C19 inhibitor | 0.09 | CYP2C19 substrate | 0.566 |
| CYP2C8 substrate | 0.589 | CYP2C9 inhibitor | 0.058 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.198 | CYP2E1 substrate | 0.826 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.12 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.926 | CL | 14.112 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.712 |
| Mutagenicity | 0.077 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.153 | Skin Sensitization | 0.006 |
| Carcinogenicity | 0.719 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.949 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.602 | IGC50 | 3.444 |
| LC50FM | 4.389 | LC50DM | 5.044 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.105 | NR-AR-LBD | 0.268 |
| NR-AhR | 0.011 | NR-Aromatase | 0.042 |
| NR-ER | 0.606 | NR-ER-LBD | 0.569 |
| NR-PPAR-gamma | 0.636 | SR-ARE | 0.17 |
| SR-ATAD5 | 0.616 | SR-HSE | 0.187 |
| SR-MMP | 0.805 | SR-p53 | 0.211 |
Similar covalent drugs
No similar covalent drugs found for this compound.