Compound information
- Natural Products
- ZC165343
- Molecular Formula
- C10H10O3
- Molecular Weight
- 178.06299418 g/mol
- Structure
-
- IUPAC Name
- (E)-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-NSCUHMNNSA-N
- SMILES
- COc1cc(/C=C/C=O)ccc1O
- Source
- ZINC000001529491
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 | 1.576 |
LogS | -2.009 | LogD | 1.456 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.024 | Pgp substrate | 0.003 |
HIA | 0.963 | F20 % | 0.993 |
F30 % | 0.942 | Caco-2 | -4.662 |
MDCK | -4.685 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.122 | PPB | 85.805 |
VD | 0.563 | Fu | 1.038 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.071 | CYP1A2 substrate | 0.728 |
CYP2A6 substrate | 0.813 | CYP2B6 substrate | 0.595 |
CYP2C19 inhibitor | 0.034 | CYP2C19 substrate | 0.588 |
CYP2C8 substrate | 0.61 | CYP2C9 inhibitor | 0.054 |
CYP2C9 substrate | 0.376 | CYP2D6 inhibitor | 0.261 |
CYP2D6 substrate | 0.669 | CYP2E1 substrate | 0.877 |
CYP3A4 inhibitor | 0.058 | CYP3A4 substrate | 0.046 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.921 | CL | 12.951 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.007 | Hepatotoxicity | 0.803 |
Mutagenicity | 0.41 | Rat Oral Acute Toxicity | 0.146 |
FDAMDD | 0.337 | Skin Sensitization | 0.819 |
Carcinogenicity | 0.957 | Eye Corrosion | 0.946 |
Eye Irritation | 0.967 | Respiratory Toxicity | 0.962 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.827 | IGC50 | 3.758 |
LC50FM | 4.556 | LC50DM | 5.452 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.156 | NR-AR-LBD | 0.283 |
NR-AhR | 0.008 | NR-Aromatase | 0.059 |
NR-ER | 0.607 | NR-ER-LBD | 0.577 |
NR-PPAR-gamma | 0.743 | SR-ARE | 0.255 |
SR-ATAD5 | 0.698 | SR-HSE | 0.095 |
SR-MMP | 0.138 | SR-p53 | 0.091 |
Similar covalent inhibitors
Similar covalent drugs
No similar covalent drugs found for this compound.