Compound information
- Natural Products
- ZC183409
- Molecular Formula
- C8H8O2
- Molecular Weight
- 136.052429496 g/mol
- Structure
-
- IUPAC Name
- 3-hydroxy-2-methyl-benzaldehyde
- InChI
- InChI=1S/C8H8O2/c1-6-7(5-9)3-2-4-8(6)10/h2-5,10H,1H3
- InChI Key
- ZRYCRPNCXLQHPN-UHFFFAOYSA-N
- SMILES
- Cc1c(O)cccc1C=O
- Source
- ZINC000032174112
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 1.327 |
| LogS | -1.321 | LogD | 1.153 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.019 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.995 |
| F30 % | 0.975 | Caco-2 | -4.708 |
| MDCK | -4.515 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.709 | PPB | 85.815 |
| VD | 0.664 | Fu | 0.974 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.775 | CYP1A2 substrate | 0.568 |
| CYP2A6 substrate | 0.778 | CYP2B6 substrate | 0.594 |
| CYP2C19 inhibitor | 0.411 | CYP2C19 substrate | 0.474 |
| CYP2C8 substrate | 0.591 | CYP2C9 inhibitor | 0.355 |
| CYP2C9 substrate | 0.056 | CYP2D6 inhibitor | 0.051 |
| CYP2D6 substrate | 0.165 | CYP2E1 substrate | 0.926 |
| CYP3A4 inhibitor | 0.053 | CYP3A4 substrate | 0.051 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.925 | CL | 14.031 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.624 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.068 |
| FDAMDD | 0.148 | Skin Sensitization | 0.252 |
| Carcinogenicity | 0.851 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.951 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.574 | IGC50 | 3.119 |
| LC50FM | 4.171 | LC50DM | 4.588 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.127 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.034 | NR-Aromatase | 0.047 |
| NR-ER | 0.499 | NR-ER-LBD | 0.505 |
| NR-PPAR-gamma | 0.687 | SR-ARE | 0.088 |
| SR-ATAD5 | 0.62 | SR-HSE | 0.119 |
| SR-MMP | 0.72 | SR-p53 | 0.318 |
Similar covalent drugs
No similar covalent drugs found for this compound.