Compound information
- Natural Products
- ZC50201
- Molecular Formula
- C8H9NO2
- Molecular Weight
- 151.063328528 g/mol
- Structure
-
- IUPAC Name
- 3-(aminomethyl)-4-hydroxy-benzaldehyde
- InChI
- InChI=1S/C8H9NO2/c9-4-7-3-6(5-10)1-2-8(7)11/h1-3,5,11H,4,9H2
- InChI Key
- HBFAPZJEXMEIQF-UHFFFAOYSA-N
- SMILES
- NCc1cc(C=O)ccc1O
- Source
- ZINC000095719622
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.32 Å2 | LogP | -0.378 |
| LogS | -0.211 | LogD | 0.312 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.032 |
| HIA | 0.722 | F20 % | 0.948 |
| F30 % | 0.786 | Caco-2 | -4.939 |
| MDCK | -5.677 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.024 | PPB | 28.241 |
| VD | 1.838 | Fu | 0.104 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.342 | CYP1A2 substrate | 0.643 |
| CYP2A6 substrate | 0.831 | CYP2B6 substrate | 0.661 |
| CYP2C19 inhibitor | 0.02 | CYP2C19 substrate | 0.598 |
| CYP2C8 substrate | 0.602 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.016 |
| CYP2D6 substrate | 0.565 | CYP2E1 substrate | 0.932 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.096 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.938 | CL | 8.961 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.031 | Hepatotoxicity | 0.136 |
| Mutagenicity | 0.278 | Rat Oral Acute Toxicity | 0.05 |
| FDAMDD | 0.154 | Skin Sensitization | 0.257 |
| Carcinogenicity | 0.691 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.951 | Respiratory Toxicity | 0.88 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.508 | IGC50 | 3.171 |
| LC50FM | 3.864 | LC50DM | 4.549 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.119 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.027 | NR-Aromatase | 0.045 |
| NR-ER | 0.54 | NR-ER-LBD | 0.533 |
| NR-PPAR-gamma | 0.515 | SR-ARE | 0.177 |
| SR-ATAD5 | 0.626 | SR-HSE | 0.177 |
| SR-MMP | 0.095 | SR-p53 | 0.231 |
Similar covalent drugs
No similar covalent drugs found for this compound.