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 inhibitors

CI000019

Similarity Score: 0.67



Similar covalent drugs

No similar covalent drugs found for this compound.