Compound information
- Natural Products
- ZC727380
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.083729624 g/mol
- Structure
-
- IUPAC Name
- 3-isopropoxybenzaldehyde
- InChI
- InChI=1S/C10H12O2/c1-8(2)12-10-5-3-4-9(6-10)7-11/h3-8H,1-2H3
- InChI Key
- NOBKCEXLDDGYID-UHFFFAOYSA-N
- SMILES
- CC(C)Oc1cccc(C=O)c1
- Source
- ZINC000000106336
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | 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 | 2.336 |
| LogS | -2.703 | LogD | 2.613 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.076 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.979 |
| F30 % | 0.956 | Caco-2 | -4.404 |
| MDCK | -4.551 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.849 | PPB | 47.888 |
| VD | 1.66 | Fu | 1.011 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.946 | CYP1A2 substrate | 0.726 |
| CYP2A6 substrate | 0.763 | CYP2B6 substrate | 0.758 |
| CYP2C19 inhibitor | 0.968 | CYP2C19 substrate | 0.77 |
| CYP2C8 substrate | 0.627 | CYP2C9 inhibitor | 0.225 |
| CYP2C9 substrate | 0.08 | CYP2D6 inhibitor | 0.086 |
| CYP2D6 substrate | 0.398 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.036 | CYP3A4 substrate | 0.687 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.76 | CL | 10.373 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.041 | Hepatotoxicity | 0.94 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.063 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.236 | Eye Corrosion | 0.894 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.136 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.584 | IGC50 | 3.001 |
| LC50FM | 4.01 | LC50DM | 3.673 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.078 | NR-AR-LBD | 0.194 |
| NR-AhR | 0.005 | NR-Aromatase | 0.042 |
| NR-ER | 0.285 | NR-ER-LBD | 0.334 |
| NR-PPAR-gamma | 0.288 | SR-ARE | 0.019 |
| SR-ATAD5 | 0.462 | SR-HSE | 0.056 |
| SR-MMP | 0.019 | SR-p53 | 0.027 |
Similar covalent drugs
No similar covalent drugs found for this compound.