Compound information
- Natural Products
- ZC168445
- Molecular Formula
- C10H10O3
- Molecular Weight
- 178.06299418 g/mol
- Structure
-
- IUPAC Name
- (Z)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enal
- InChI
- InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2-
- InChI Key
- DKZBBWMURDFHNE-IHWYPQMZSA-N
- SMILES
- COc1cc(/C=C\C=O)ccc1O
- Source
- ZINC000013507280
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 | 1.076 |
| LogS | -2.293 | LogD | 0.985 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.993 |
| F30 % | 0.935 | Caco-2 | -4.557 |
| MDCK | -4.803 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.027 | PPB | 86.867 |
| VD | 0.671 | Fu | 0.09 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.942 | CYP1A2 substrate | 0.688 |
| CYP2A6 substrate | 0.82 | CYP2B6 substrate | 0.604 |
| CYP2C19 inhibitor | 0.096 | CYP2C19 substrate | 0.58 |
| CYP2C8 substrate | 0.612 | CYP2C9 inhibitor | 0.08 |
| CYP2C9 substrate | 0.259 | CYP2D6 inhibitor | 0.087 |
| CYP2D6 substrate | 0.415 | CYP2E1 substrate | 0.889 |
| CYP3A4 inhibitor | 0.11 | CYP3A4 substrate | 0.03 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.973 | CL | 13.621 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.901 |
| Mutagenicity | 0.836 | Rat Oral Acute Toxicity | 0.091 |
| FDAMDD | 0.351 | Skin Sensitization | 0.879 |
| Carcinogenicity | 0.943 | Eye Corrosion | 0.989 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.959 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.888 | IGC50 | 4.055 |
| LC50FM | 4.443 | LC50DM | 5.686 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.124 | NR-AR-LBD | 0.256 |
| NR-AhR | 0.016 | NR-Aromatase | 0.024 |
| NR-ER | 0.147 | NR-ER-LBD | 0.327 |
| NR-PPAR-gamma | 0.331 | SR-ARE | 0.743 |
| SR-ATAD5 | 0.385 | SR-HSE | 0.006 |
| SR-MMP | 0.009 | SR-p53 | 0.141 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.