Compound information
- Natural Products
- ZC733137
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.083729624 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-3-isopropyl-benzaldehyde
- InChI
- InChI=1S/C10H12O2/c1-7(2)9-5-8(6-11)3-4-10(9)12/h3-7,12H,1-2H3
- InChI Key
- LOPMBMHNTAAHAN-UHFFFAOYSA-N
- SMILES
- CC(C)c1cc(C=O)ccc1O
- Source
- ZINC000039103946
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 2.217 |
| LogS | -2.29 | LogD | 2.267 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.086 | Pgp substrate | 0.002 |
| HIA | 0.965 | F20 % | 0.766 |
| F30 % | 0.791 | Caco-2 | -4.848 |
| MDCK | -4.838 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.299 | PPB | 85.342 |
| VD | 2.794 | Fu | 1.256 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.785 | CYP1A2 substrate | 0.502 |
| CYP2A6 substrate | 0.782 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.507 | CYP2C19 substrate | 0.552 |
| CYP2C8 substrate | 0.602 | CYP2C9 inhibitor | 0.203 |
| CYP2C9 substrate | 0.034 | CYP2D6 inhibitor | 0.018 |
| CYP2D6 substrate | 0.114 | CYP2E1 substrate | 0.808 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.247 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.889 | CL | 12.826 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.003 | Hepatotoxicity | 0.464 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.15 | Skin Sensitization | 0.005 |
| Carcinogenicity | 0.462 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.851 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.683 | IGC50 | 3.517 |
| LC50FM | 4.637 | LC50DM | 5.236 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.091 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.011 | NR-Aromatase | 0.039 |
| NR-ER | 0.473 | NR-ER-LBD | 0.547 |
| NR-PPAR-gamma | 0.62 | SR-ARE | 0.07 |
| SR-ATAD5 | 0.543 | SR-HSE | 0.124 |
| SR-MMP | 0.839 | SR-p53 | 0.131 |
Similar covalent drugs
No similar covalent drugs found for this compound.