Compound information
- Natural Products
- ZC179045
- Molecular Formula
- C10H13NO
- Molecular Weight
- 163.099714036 g/mol
- Structure
-
- IUPAC Name
- 3-[(dimethylamino)methyl]benzaldehyde
- InChI
- InChI=1S/C10H13NO/c1-11(2)7-9-4-3-5-10(6-9)8-12/h3-6,8H,7H2,1-2H3
- InChI Key
- FHKTUGAQZLCFTP-UHFFFAOYSA-N
- SMILES
- CN(C)Cc1cccc(C=O)c1
- Source
- ZINC000019090151
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 20.31 Å2 | LogP | 1.211 |
| LogS | -1.237 | LogD | 1.477 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.029 |
| HIA | 0.962 | F20 % | 0.995 |
| F30 % | 0.949 | Caco-2 | -4.528 |
| MDCK | -4.556 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 23.7 |
| VD | 2.834 | Fu | 0.191 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.008 | CYP1A2 substrate | 0.834 |
| CYP2A6 substrate | 0.929 | CYP2B6 substrate | 0.87 |
| CYP2C19 inhibitor | 0.03 | CYP2C19 substrate | 0.92 |
| CYP2C8 substrate | 0.844 | CYP2C9 inhibitor | 0.012 |
| CYP2C9 substrate | 0.921 | CYP2D6 inhibitor | 0.138 |
| CYP2D6 substrate | 0.999 | CYP2E1 substrate | 0.975 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.901 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.519 | CL | 12.216 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.331 | Hepatotoxicity | 0.596 |
| Mutagenicity | 0.019 | Rat Oral Acute Toxicity | 0.027 |
| FDAMDD | 0.438 | Skin Sensitization | 0.988 |
| Carcinogenicity | 0.037 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.878 | Respiratory Toxicity | 0.958 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.315 | IGC50 | 3.11 |
| LC50FM | 3.957 | LC50DM | 2.544 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.106 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.014 | NR-Aromatase | 0.03 |
| NR-ER | 0.249 | NR-ER-LBD | 0.272 |
| NR-PPAR-gamma | 0.136 | SR-ARE | 0.062 |
| SR-ATAD5 | 0.354 | SR-HSE | 0.062 |
| SR-MMP | 0.005 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.