Compound information
- Natural Products
- ZC163933
- Molecular Formula
- C10H13NO2
- Molecular Weight
- 179.094628656 g/mol
- Structure
-
- IUPAC Name
- 3-[(dimethylamino)methyl]-4-hydroxy-benzaldehyde
- InChI
- InChI=1S/C10H13NO2/c1-11(2)6-9-5-8(7-12)3-4-10(9)13/h3-5,7,13H,6H2,1-2H3
- InChI Key
- RONWGSMHSGHRJS-UHFFFAOYSA-N
- SMILES
- CN(C)Cc1cc(C=O)ccc1O
- Source
- ZINC000019735582
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 40.54 Å2 | LogP | 0.306 |
| LogS | -0.672 | LogD | 1.007 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.028 |
| HIA | 0.961 | F20 % | 0.994 |
| F30 % | 0.934 | Caco-2 | -4.731 |
| MDCK | -4.828 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.877 | PPB | 49.052 |
| VD | 2.618 | Fu | 0.173 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.79 |
| CYP2A6 substrate | 0.877 | CYP2B6 substrate | 0.817 |
| CYP2C19 inhibitor | 0.02 | CYP2C19 substrate | 0.864 |
| CYP2C8 substrate | 0.82 | CYP2C9 inhibitor | 0.01 |
| CYP2C9 substrate | 0.975 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.976 |
| CYP3A4 inhibitor | 0.002 | CYP3A4 substrate | 0.79 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.899 | CL | 14.938 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.444 | Hepatotoxicity | 0.097 |
| Mutagenicity | 0.136 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.26 | Skin Sensitization | 0.989 |
| Carcinogenicity | 0.134 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.886 | Respiratory Toxicity | 0.967 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.502 | IGC50 | 3.004 |
| LC50FM | 4.084 | LC50DM | 3.137 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.112 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.01 | NR-Aromatase | 0.03 |
| NR-ER | 0.268 | NR-ER-LBD | 0.397 |
| NR-PPAR-gamma | 0.283 | SR-ARE | 0.112 |
| SR-ATAD5 | 0.41 | SR-HSE | 0.102 |
| SR-MMP | 0.026 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.