Compound information
- Natural Products
- ZC194715
- Molecular Formula
- C8H9NO
- Molecular Weight
- 135.068413908 g/mol
- Structure
-
- IUPAC Name
- 3-(methylamino)benzaldehyde
- InChI
- InChI=1S/C8H9NO/c1-9-8-4-2-3-7(5-8)6-10/h2-6,9H,1H3
- InChI Key
- NNZUWTNLXGNSHE-UHFFFAOYSA-N
- SMILES
- CNc1cccc(C=O)c1
- Source
- ZINC000006397197
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 | 29.1 Å2 | LogP | 1.385 |
| LogS | -1.716 | LogD | 1.232 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.048 | Pgp substrate | 0.003 |
| HIA | 0.96 | F20 % | 0.993 |
| F30 % | 0.975 | Caco-2 | -4.484 |
| MDCK | -4.561 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.97 | PPB | 61.963 |
| VD | 1.003 | Fu | 0.152 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.975 | CYP1A2 substrate | 0.788 |
| CYP2A6 substrate | 0.872 | CYP2B6 substrate | 0.792 |
| CYP2C19 inhibitor | 0.567 | CYP2C19 substrate | 0.737 |
| CYP2C8 substrate | 0.697 | CYP2C9 inhibitor | 0.123 |
| CYP2C9 substrate | 0.113 | CYP2D6 inhibitor | 0.139 |
| CYP2D6 substrate | 0.964 | CYP2E1 substrate | 0.98 |
| CYP3A4 inhibitor | 0.144 | CYP3A4 substrate | 0.185 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.84 | CL | 9.958 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.944 |
| Mutagenicity | 0.033 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.297 | Skin Sensitization | 0.752 |
| Carcinogenicity | 0.126 | Eye Corrosion | 0.986 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.666 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.295 | IGC50 | 2.983 |
| LC50FM | 3.879 | LC50DM | 5.457 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.087 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.019 | NR-Aromatase | 0.042 |
| NR-ER | 0.556 | NR-ER-LBD | 0.281 |
| NR-PPAR-gamma | 0.314 | SR-ARE | 0.441 |
| SR-ATAD5 | 0.664 | SR-HSE | 0.075 |
| SR-MMP | 0.116 | SR-p53 | 0.031 |
Similar covalent drugs
No similar covalent drugs found for this compound.