Compound information
- Natural Products
- ZC70222
- Molecular Formula
- C8H8O2
- Molecular Weight
- 136.052429496 g/mol
- Structure
-
- IUPAC Name
- 3-(hydroxymethyl)benzaldehyde
- InChI
- InChI=1S/C8H8O2/c9-5-7-2-1-3-8(4-7)6-10/h1-5,10H,6H2
- InChI Key
- CDNQOMJEQKBLBN-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(CO)c1
- Source
- ZINC000039402511
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | 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 | 0.868 |
| LogS | -1.367 | LogD | 0.843 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.025 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.921 | Caco-2 | -4.704 |
| MDCK | -4.641 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.742 | PPB | 41.42 |
| VD | 1.124 | Fu | 0.146 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.199 | CYP1A2 substrate | 0.748 |
| CYP2A6 substrate | 0.851 | CYP2B6 substrate | 0.785 |
| CYP2C19 inhibitor | 0.254 | CYP2C19 substrate | 0.67 |
| CYP2C8 substrate | 0.644 | CYP2C9 inhibitor | 0.009 |
| CYP2C9 substrate | 0.007 | CYP2D6 inhibitor | 0.223 |
| CYP2D6 substrate | 0.758 | CYP2E1 substrate | 0.961 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.069 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.741 | CL | 8.57 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.047 | Hepatotoxicity | 0.944 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.209 | Skin Sensitization | 0.025 |
| Carcinogenicity | 0.051 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.138 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.466 | IGC50 | 2.755 |
| LC50FM | 3.527 | LC50DM | 3.443 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.072 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.004 | NR-Aromatase | 0.041 |
| NR-ER | 0.2 | NR-ER-LBD | 0.265 |
| NR-PPAR-gamma | 0.181 | SR-ARE | 0.052 |
| SR-ATAD5 | 0.422 | SR-HSE | 0.057 |
| SR-MMP | 0.01 | SR-p53 | 0.011 |
Similar covalent drugs
No similar covalent drugs found for this compound.