Compound information
- Natural Products
- NACP113061
- Molecular Formula
- C9H8O2
- Molecular Weight
- 148.052429496 g/mol
- Structure
-
- IUPAC Name
- 3-acetylbenzaldehyde
- InChI
- InChI=1S/C9H8O2/c1-7(11)9-4-2-3-8(5-9)6-10/h2-6H,1H3
- InChI Key
- QVNFUJVNBRCKNJ-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=CC(=C1)C(=O)C
- CAS
- 41908-11-6
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0357224
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.254 |
| LogS | -2.175 | LogD | 1.194 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.06 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.952 | Caco-2 | -4.357 |
| MDCK | -4.46 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 49.508 |
| VD | 0.954 | Fu | 0.204 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.96 | CYP1A2 substrate | 0.683 |
| CYP2A6 substrate | 0.892 | CYP2B6 substrate | 0.775 |
| CYP2C19 inhibitor | 0.535 | CYP2C19 substrate | 0.621 |
| CYP2C8 substrate | 0.558 | CYP2C9 inhibitor | 0.105 |
| CYP2C9 substrate | 0.01 | CYP2D6 inhibitor | 0.017 |
| CYP2D6 substrate | 0.399 | CYP2E1 substrate | 0.971 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.155 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.732 | CL | 6.511 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.121 | Hepatotoxicity | 0.78 |
| Mutagenicity | 0.083 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.169 | Skin Sensitization | 0.067 |
| Carcinogenicity | 0.296 | Eye Corrosion | 0.967 |
| Eye Irritation | 0.991 | Respiratory Toxicity | 0.581 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.49 | IGC50 | 3.01 |
| LC50FM | 4.194 | LC50DM | 3.839 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.077 | NR-AR-LBD | 0.207 |
| NR-AhR | 0.004 | NR-Aromatase | 0.042 |
| NR-ER | 0.217 | NR-ER-LBD | 0.291 |
| NR-PPAR-gamma | 0.226 | SR-ARE | 0.03 |
| SR-ATAD5 | 0.537 | SR-HSE | 0.052 |
| SR-MMP | 0.008 | SR-p53 | 0.021 |
Similar covalent drugs
No similar covalent drugs found for this compound.