Compound information
- Natural Products
- NACP74797
- Molecular Formula
- C9H10O
- Molecular Weight
- 134.07316494 g/mol
- Structure
-
- IUPAC Name
- 3-ethylbenzaldehyde
- InChI
- InChI=1S/C9H10O/c1-2-8-4-3-5-9(6-8)7-10/h3-7H,2H2,1H3
- InChI Key
- LLYXUFQXCNIGDG-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=CC(=C1)CC
- CAS
- 34246-54-3
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Benzoyl derivatives
- Source
- CNP0154951
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 1 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.546 |
| LogS | -2.482 | LogD | 2.293 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.004 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.966 | Caco-2 | -4.425 |
| MDCK | -4.566 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.984 | PPB | 74.648 |
| VD | 1.062 | Fu | 0.256 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.906 | CYP1A2 substrate | 0.772 |
| CYP2A6 substrate | 0.856 | CYP2B6 substrate | 0.818 |
| CYP2C19 inhibitor | 0.762 | CYP2C19 substrate | 0.704 |
| CYP2C8 substrate | 0.67 | CYP2C9 inhibitor | 0.075 |
| CYP2C9 substrate | 0.01 | CYP2D6 inhibitor | 0.106 |
| CYP2D6 substrate | 0.766 | CYP2E1 substrate | 0.972 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.151 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.725 | CL | 10.025 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.25 | Skin Sensitization | 0.01 |
| Carcinogenicity | 0.193 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.992 | Respiratory Toxicity | 0.524 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.423 | IGC50 | 3.241 |
| LC50FM | 4.248 | LC50DM | 4.436 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.065 | NR-AR-LBD | 0.184 |
| NR-AhR | 0.005 | NR-Aromatase | 0.037 |
| NR-ER | 0.245 | NR-ER-LBD | 0.275 |
| NR-PPAR-gamma | 0.233 | SR-ARE | 0.02 |
| SR-ATAD5 | 0.421 | SR-HSE | 0.056 |
| SR-MMP | 0.008 | SR-p53 | 0.013 |
Similar covalent drugs
No similar covalent drugs found for this compound.