Compound information
- Natural Products
- NACP98819
- Molecular Formula
- C8H8O
- Molecular Weight
- 120.057514876 g/mol
- Structure
-
- IUPAC Name
- 3-methylbenzaldehyde
- InChI
- InChI=1S/C8H8O/c1-7-3-2-4-8(5-7)6-9/h2-6H,1H3
- InChI Key
- OVWYEQOVUDKZNU-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=CC(=C1)C
- CAS
- 620-23-5
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Benzoyl derivatives
- Source
- CNP0352234
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 9 | Ring Count | 1 |
| Heteroatom Count | 1 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 1.979 |
| LogS | -2.129 | LogD | 1.937 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.083 | Pgp substrate | 0.002 |
| HIA | 0.965 | F20 % | 0.99 |
| F30 % | 0.971 | Caco-2 | -4.415 |
| MDCK | -4.501 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 65.724 |
| VD | 0.831 | Fu | 0.333 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.838 | CYP1A2 substrate | 0.804 |
| CYP2A6 substrate | 0.898 | CYP2B6 substrate | 0.802 |
| CYP2C19 inhibitor | 0.593 | CYP2C19 substrate | 0.74 |
| CYP2C8 substrate | 0.676 | CYP2C9 inhibitor | 0.037 |
| CYP2C9 substrate | 0.043 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.891 | CYP2E1 substrate | 0.997 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.105 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.703 | CL | 9.266 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.016 | Hepatotoxicity | 0.969 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.183 | Skin Sensitization | 0.016 |
| Carcinogenicity | 0.33 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.993 | Respiratory Toxicity | 0.198 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.347 | IGC50 | 3.262 |
| LC50FM | 4.077 | LC50DM | 4.052 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.06 | NR-AR-LBD | 0.191 |
| NR-AhR | 0.005 | NR-Aromatase | 0.04 |
| NR-ER | 0.216 | NR-ER-LBD | 0.275 |
| NR-PPAR-gamma | 0.229 | SR-ARE | 0.018 |
| SR-ATAD5 | 0.438 | SR-HSE | 0.056 |
| SR-MMP | 0.006 | SR-p53 | 0.012 |
Similar covalent drugs
No similar covalent drugs found for this compound.