Compound information
- Natural Products
- ZC1065454
- Molecular Formula
- C13H10O2
- Molecular Weight
- 198.06807956 g/mol
- Structure
-
- IUPAC Name
- 2-(2-hydroxyphenyl)benzaldehyde
- InChI
- InChI=1S/C13H10O2/c14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)15/h1-9,15H
- InChI Key
- HVLZLVXOMJFVNF-UHFFFAOYSA-N
- SMILES
- O=Cc1ccccc1-c1ccccc1O
- Source
- ZINC000015416050
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 15 | Ring Count | 2 |
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 | 3.139 |
LogS | -3.286 | LogD | 2.732 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.01 | Pgp substrate | 0.002 |
HIA | 0.963 | F20 % | 0.993 |
F30 % | 0.934 | Caco-2 | -4.429 |
MDCK | -4.592 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.281 | PPB | 88.085 |
VD | 0.889 | Fu | 1.554 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.657 |
CYP2A6 substrate | 0.731 | CYP2B6 substrate | 0.707 |
CYP2C19 inhibitor | 0.644 | CYP2C19 substrate | 0.655 |
CYP2C8 substrate | 0.621 | CYP2C9 inhibitor | 0.853 |
CYP2C9 substrate | 0.061 | CYP2D6 inhibitor | 0.043 |
CYP2D6 substrate | 0.388 | CYP2E1 substrate | 0.854 |
CYP3A4 inhibitor | 0.056 | CYP3A4 substrate | 0.788 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.886 | CL | 11.114 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.006 | Hepatotoxicity | 0.561 |
Mutagenicity | 0.012 | Rat Oral Acute Toxicity | 0.005 |
FDAMDD | 0.101 | Skin Sensitization | 0.014 |
Carcinogenicity | 0.951 | Eye Corrosion | 0.684 |
Eye Irritation | 0.985 | Respiratory Toxicity | 0.787 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.998 | IGC50 | 4.07 |
LC50FM | 5.308 | LC50DM | 5.399 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.556 | NR-AR-LBD | 0.466 |
NR-AhR | 0.697 | NR-Aromatase | 0.094 |
NR-ER | 0.833 | NR-ER-LBD | 0.683 |
NR-PPAR-gamma | 0.908 | SR-ARE | 0.713 |
SR-ATAD5 | 0.764 | SR-HSE | 0.291 |
SR-MMP | 0.922 | SR-p53 | 0.827 |
Similar covalent drugs
No similar covalent drugs found for this compound.