Compound information
- Natural Products
- ZC181129
- Molecular Formula
- C8H8O2
- Molecular Weight
- 136.052429496 g/mol
- Structure
-
- IUPAC Name
- 3-hydroxy-4-methyl-benzaldehyde
- InChI
- InChI=1S/C8H8O2/c1-6-2-3-7(5-9)4-8(6)10/h2-5,10H,1H3
- InChI Key
- DHVJHJQBQKKPNB-UHFFFAOYSA-N
- SMILES
- Cc1ccc(C=O)cc1O
- Source
- ZINC000002382842
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 | 1.461 |
| LogS | -1.61 | LogD | 1.217 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.031 | Pgp substrate | 0.006 |
| HIA | 0.962 | F20 % | 0.987 |
| F30 % | 0.97 | Caco-2 | -4.702 |
| MDCK | -4.585 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.293 | PPB | 77.979 |
| VD | 0.87 | Fu | 0.511 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.789 | CYP1A2 substrate | 0.627 |
| CYP2A6 substrate | 0.809 | CYP2B6 substrate | 0.602 |
| CYP2C19 inhibitor | 0.144 | CYP2C19 substrate | 0.485 |
| CYP2C8 substrate | 0.629 | CYP2C9 inhibitor | 0.067 |
| CYP2C9 substrate | 0.072 | CYP2D6 inhibitor | 0.036 |
| CYP2D6 substrate | 0.285 | CYP2E1 substrate | 0.965 |
| CYP3A4 inhibitor | 0.05 | CYP3A4 substrate | 0.04 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.908 | CL | 15.055 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.546 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.202 | Skin Sensitization | 0.061 |
| Carcinogenicity | 0.423 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.992 | Respiratory Toxicity | 0.881 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.542 | IGC50 | 3.129 |
| LC50FM | 4.046 | LC50DM | 4.823 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.095 | NR-AR-LBD | 0.238 |
| NR-AhR | 0.009 | NR-Aromatase | 0.043 |
| NR-ER | 0.459 | NR-ER-LBD | 0.464 |
| NR-PPAR-gamma | 0.485 | SR-ARE | 0.106 |
| SR-ATAD5 | 0.582 | SR-HSE | 0.079 |
| SR-MMP | 0.225 | SR-p53 | 0.127 |
Similar covalent drugs
No similar covalent drugs found for this compound.