Compound information
- Natural Products
- ZC194382
- Molecular Formula
- C10H12O3
- Molecular Weight
- 180.078644244 g/mol
- Structure
-
- IUPAC Name
- 3-hydroxy-4-isopropoxy-benzaldehyde
- InChI
- InChI=1S/C10H12O3/c1-7(2)13-10-4-3-8(6-11)5-9(10)12/h3-7,12H,1-2H3
- InChI Key
- XDTDOWPDIKPVLY-UHFFFAOYSA-N
- SMILES
- CC(C)Oc1ccc(C=O)cc1O
- Source
- ZINC000034559270
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.53 Å2 | LogP | 1.867 |
| LogS | -2.402 | LogD | 2.372 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.001 |
| HIA | 0.96 | F20 % | 0.981 |
| F30 % | 0.959 | Caco-2 | -4.556 |
| MDCK | -4.654 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.105 | PPB | 55.155 |
| VD | 1.99 | Fu | 1.155 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.802 | CYP1A2 substrate | 0.486 |
| CYP2A6 substrate | 0.706 | CYP2B6 substrate | 0.564 |
| CYP2C19 inhibitor | 0.719 | CYP2C19 substrate | 0.599 |
| CYP2C8 substrate | 0.586 | CYP2C9 inhibitor | 0.454 |
| CYP2C9 substrate | 0.043 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.091 | CYP2E1 substrate | 0.767 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.344 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.932 | CL | 14.223 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.043 | Hepatotoxicity | 0.294 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.042 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.266 | Eye Corrosion | 0.724 |
| Eye Irritation | 0.992 | Respiratory Toxicity | 0.722 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.915 | IGC50 | 3.017 |
| LC50FM | 4.0 | LC50DM | 3.613 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.136 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.008 | NR-Aromatase | 0.058 |
| NR-ER | 0.507 | NR-ER-LBD | 0.541 |
| NR-PPAR-gamma | 0.601 | SR-ARE | 0.119 |
| SR-ATAD5 | 0.575 | SR-HSE | 0.142 |
| SR-MMP | 0.421 | SR-p53 | 0.232 |
Similar covalent drugs
No similar covalent drugs found for this compound.