Compound information
- Natural Products
- ZC732296
- Molecular Formula
- C10H12O
- Molecular Weight
- 148.088815004 g/mol
- Structure
-
- IUPAC Name
- 3-propylbenzaldehyde
- InChI
- InChI=1S/C10H12O/c1-2-4-9-5-3-6-10(7-9)8-11/h3,5-8H,2,4H2,1H3
- InChI Key
- FDKRXGOMMRLUIQ-UHFFFAOYSA-N
- SMILES
- CCCc1cccc(C=O)c1
- Source
- ZINC000034236844
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 1 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.088 |
| LogS | -3.085 | LogD | 2.739 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.137 | Pgp substrate | 0.004 |
| HIA | 0.96 | F20 % | 0.985 |
| F30 % | 0.942 | Caco-2 | -4.44 |
| MDCK | -4.535 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.972 | PPB | 81.089 |
| VD | 1.666 | Fu | 0.629 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.916 | CYP1A2 substrate | 0.792 |
| CYP2A6 substrate | 0.874 | CYP2B6 substrate | 0.78 |
| CYP2C19 inhibitor | 0.944 | CYP2C19 substrate | 0.74 |
| CYP2C8 substrate | 0.664 | CYP2C9 inhibitor | 0.143 |
| CYP2C9 substrate | 0.203 | CYP2D6 inhibitor | 0.208 |
| CYP2D6 substrate | 0.829 | CYP2E1 substrate | 0.988 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.237 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.717 | CL | 9.243 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.085 | Hepatotoxicity | 0.963 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.265 | Skin Sensitization | 0.039 |
| Carcinogenicity | 0.103 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.463 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.766 | IGC50 | 3.801 |
| LC50FM | 4.688 | LC50DM | 4.7 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.072 | NR-AR-LBD | 0.183 |
| NR-AhR | 0.004 | NR-Aromatase | 0.037 |
| NR-ER | 0.263 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.313 | SR-ARE | 0.022 |
| SR-ATAD5 | 0.439 | SR-HSE | 0.061 |
| SR-MMP | 0.01 | SR-p53 | 0.016 |
Similar covalent drugs
No similar covalent drugs found for this compound.