Compound information
- Natural Products
- ZC178309
- Molecular Formula
- C9H10O2
- Molecular Weight
- 150.06807956 g/mol
- Structure
-
- IUPAC Name
- 3-ethoxybenzaldehyde
- InChI
- InChI=1S/C9H10O2/c1-2-11-9-5-3-4-8(6-9)7-10/h3-7H,2H2,1H3
- InChI Key
- QZMGMXBYJZVAJN-UHFFFAOYSA-N
- SMILES
- CCOc1cccc(C=O)c1
- Source
- ZINC000000163359
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 2.04 |
| LogS | -2.375 | LogD | 1.908 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.059 | Pgp substrate | 0.003 |
| HIA | 0.962 | F20 % | 0.988 |
| F30 % | 0.954 | Caco-2 | -4.457 |
| MDCK | -4.57 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.871 | PPB | 51.825 |
| VD | 1.105 | Fu | 0.253 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.72 |
| CYP2A6 substrate | 0.87 | CYP2B6 substrate | 0.813 |
| CYP2C19 inhibitor | 0.903 | CYP2C19 substrate | 0.726 |
| CYP2C8 substrate | 0.584 | CYP2C9 inhibitor | 0.046 |
| CYP2C9 substrate | 0.176 | CYP2D6 inhibitor | 0.125 |
| CYP2D6 substrate | 0.734 | CYP2E1 substrate | 0.995 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 0.893 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.778 | CL | 9.486 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.022 | Hepatotoxicity | 0.698 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.127 | Skin Sensitization | 0.025 |
| Carcinogenicity | 0.275 | Eye Corrosion | 0.596 |
| Eye Irritation | 0.987 | Respiratory Toxicity | 0.73 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.445 | IGC50 | 3.175 |
| LC50FM | 4.07 | LC50DM | 3.924 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.075 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.004 | NR-Aromatase | 0.038 |
| NR-ER | 0.352 | NR-ER-LBD | 0.302 |
| NR-PPAR-gamma | 0.217 | SR-ARE | 0.028 |
| SR-ATAD5 | 0.514 | SR-HSE | 0.059 |
| SR-MMP | 0.02 | SR-p53 | 0.024 |
Similar covalent drugs
No similar covalent drugs found for this compound.