Compound information
- Natural Products
- ZC66053
- Molecular Formula
- C8H9NO
- Molecular Weight
- 135.068413908 g/mol
- Structure
-
- IUPAC Name
- 3-(aminomethyl)benzaldehyde
- InChI
- InChI=1S/C8H9NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H,5,9H2
- InChI Key
- GUCBUVXBLCUMPZ-UHFFFAOYSA-N
- SMILES
- NCc1cccc(C=O)c1
- Source
- ZINC000002524622
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 | 43.09 Å2 | LogP | 0.591 |
| LogS | -0.015 | LogD | 0.472 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.984 |
| F30 % | 0.953 | Caco-2 | -4.658 |
| MDCK | -4.716 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.951 | PPB | 19.666 |
| VD | 1.834 | Fu | 0.06 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.62 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.873 | CYP2B6 substrate | 0.815 |
| CYP2C19 inhibitor | 0.251 | CYP2C19 substrate | 0.746 |
| CYP2C8 substrate | 0.677 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.346 |
| CYP2D6 substrate | 0.92 | CYP2E1 substrate | 0.981 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.171 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.763 | CL | 6.913 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.873 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.04 |
| FDAMDD | 0.288 | Skin Sensitization | 0.035 |
| Carcinogenicity | 0.089 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.82 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.301 | IGC50 | 3.107 |
| LC50FM | 3.664 | LC50DM | 4.668 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.076 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.004 | NR-Aromatase | 0.04 |
| NR-ER | 0.212 | NR-ER-LBD | 0.272 |
| NR-PPAR-gamma | 0.177 | SR-ARE | 0.041 |
| SR-ATAD5 | 0.447 | SR-HSE | 0.059 |
| SR-MMP | 0.008 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.