Compound information
- Natural Products
- ZC168024
- Molecular Formula
- C10H10O2
- Molecular Weight
- 162.06807956 g/mol
- Structure
-
- IUPAC Name
- 3-allyl-4-hydroxy-benzaldehyde
- InChI
- InChI=1S/C10H10O2/c1-2-3-9-6-8(7-11)4-5-10(9)12/h2,4-7,12H,1,3H2
- InChI Key
- HDZJQLIQQWIJBW-UHFFFAOYSA-N
- SMILES
- C=CCc1cc(C=O)ccc1O
- Source
- ZINC000005555626
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 | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 2.105 |
| LogS | -2.109 | LogD | 2.019 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.485 | Pgp substrate | 0.001 |
| HIA | 0.959 | F20 % | 0.987 |
| F30 % | 0.951 | Caco-2 | -4.539 |
| MDCK | -4.702 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.325 | PPB | 54.964 |
| VD | 2.295 | Fu | 0.847 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.308 | CYP1A2 substrate | 0.53 |
| CYP2A6 substrate | 0.687 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.136 | CYP2C19 substrate | 0.551 |
| CYP2C8 substrate | 0.609 | CYP2C9 inhibitor | 0.132 |
| CYP2C9 substrate | 0.841 | CYP2D6 inhibitor | 0.024 |
| CYP2D6 substrate | 0.795 | CYP2E1 substrate | 0.98 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.055 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.924 | CL | 12.621 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.086 | Hepatotoxicity | 0.854 |
| Mutagenicity | 0.022 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.181 | Skin Sensitization | 0.2 |
| Carcinogenicity | 0.711 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.839 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.514 | IGC50 | 3.467 |
| LC50FM | 4.663 | LC50DM | 5.066 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.14 | NR-AR-LBD | 0.315 |
| NR-AhR | 0.093 | NR-Aromatase | 0.043 |
| NR-ER | 0.7 | NR-ER-LBD | 0.564 |
| NR-PPAR-gamma | 0.715 | SR-ARE | 0.257 |
| SR-ATAD5 | 0.65 | SR-HSE | 0.312 |
| SR-MMP | 0.601 | SR-p53 | 0.5 |
Similar covalent drugs
No similar covalent drugs found for this compound.