Compound information
- Natural Products
- ZC181260
- Molecular Formula
- C7H7NO
- Molecular Weight
- 121.052763844 g/mol
- Structure
-
- IUPAC Name
- 3-aminobenzaldehyde
- InChI
- InChI=1S/C7H7NO/c8-7-3-1-2-6(4-7)5-9/h1-5H,8H2
- InChI Key
- SIXYIEWSUKAOEN-UHFFFAOYSA-N
- SMILES
- Nc1cccc(C=O)c1
- Source
- ZINC000001655484
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 9 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 43.09 Å2 | LogP | 0.691 |
| LogS | -1.289 | LogD | 0.685 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.041 | Pgp substrate | 0.004 |
| HIA | 0.956 | F20 % | 0.987 |
| F30 % | 0.951 | Caco-2 | -4.448 |
| MDCK | -4.835 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.756 | PPB | 53.735 |
| VD | 1.216 | Fu | 0.177 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.647 | CYP1A2 substrate | 0.751 |
| CYP2A6 substrate | 0.817 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.149 | CYP2C19 substrate | 0.558 |
| CYP2C8 substrate | 0.648 | CYP2C9 inhibitor | 0.099 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.1 |
| CYP2D6 substrate | 0.47 | CYP2E1 substrate | 0.974 |
| CYP3A4 inhibitor | 0.321 | CYP3A4 substrate | 0.063 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.649 | CL | 8.328 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.043 | Rat Oral Acute Toxicity | 0.031 |
| FDAMDD | 0.167 | Skin Sensitization | 0.094 |
| Carcinogenicity | 0.422 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.992 | Respiratory Toxicity | 0.841 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.186 | IGC50 | 2.808 |
| LC50FM | 3.71 | LC50DM | 5.746 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.123 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.015 | NR-Aromatase | 0.046 |
| NR-ER | 0.485 | NR-ER-LBD | 0.291 |
| NR-PPAR-gamma | 0.29 | SR-ARE | 0.173 |
| SR-ATAD5 | 0.689 | SR-HSE | 0.059 |
| SR-MMP | 0.049 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.