2-HYDROXY-4-METHOXYBENZALDEHYDE

Mainterm	2-HYDROXY-4-METHOXYBENZALDEHYDE
Doc Type	EAF
CAS Reg.No.(or other ID)	673-22-3
Regnum

From www.fda.gov

2D Structure
CID	69600
IUPAC Name	2-hydroxy-4-methoxybenzaldehyde
InChI	InChI=1S/C8H8O3/c1-11-7-3-2-6(5-9)8(10)4-7/h2-5,10H,1H3
InChI Key	WZUODJNEIXSNEU-UHFFFAOYSA-N
Canonical SMILES	COC1=CC(=C(C=C1)C=O)O
Molecular Formula	C8H8O3
Wikipedia	4-methoxysalicylaldehyde

From Pubchem

Property Name	Property Value
Molecular Weight	152.149
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	135.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G g A A C A A A D A S g m A I y B o A A B g C I A i h S g A A C C A A k I A A I i A E G C M g M J z a G N R q A c W A l 4 B U I u Y e I 7 C z O I A A A C A A I A A B A A A A Q A B A A A A A A A A A A A A = =
Topological Polar Surface Area	46.5
Monoisotopic Mass	152.047
Exact Mass	152.047
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8512
Human Intestinal Absorption	HIA+	0.9967
Caco-2 Permeability	Caco2+	0.8910
P-glycoprotein Substrate	Non-substrate	0.6754
P-glycoprotein Inhibitor	Non-inhibitor	0.8852
P-glycoprotein Inhibitor	Non-inhibitor	0.9258
Renal Organic Cation Transporter	Non-inhibitor	0.8707
Distribution
Subcellular localization	Mitochondria	0.9426
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7494
CYP450 2D6 Substrate	Non-substrate	0.8759
CYP450 3A4 Substrate	Non-substrate	0.6960
CYP450 1A2 Inhibitor	Inhibitor	0.5499
CYP450 2C9 Inhibitor	Non-inhibitor	0.9784
CYP450 2D6 Inhibitor	Non-inhibitor	0.9644
CYP450 2C19 Inhibitor	Inhibitor	0.5220
CYP450 3A4 Inhibitor	Non-inhibitor	0.9529
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8231
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9325
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9712
AMES Toxicity	Non AMES toxic	0.8948
Carcinogens	Non-carcinogens	0.8425
Fish Toxicity	High FHMT	0.7536
Tetrahymena Pyriformis Toxicity	High TPT	0.9692
Honey Bee Toxicity	High HBT	0.7991
Biodegradation	Ready biodegradable	0.7543
Acute Oral Toxicity	III	0.7818
Carcinogenicity (Three-class)	Non-required	0.5906

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.3717	LogS
Caco-2 Permeability	1.4775	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9706	LD50, mol/kg
Fish Toxicity	1.0539	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4764	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	Methoxyphenols
Intermediate Tree Nodes	Not available
Direct Parent	Methoxyphenols
Alternative Parents	Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Methoxybenzenes Organic oxides Vinylogous acids Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Benzoyl derivatives Phenoxy compounds Hydroxybenzaldehydes Anisoles
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Methoxyphenol - Hydroxybenzaldehyde - Phenoxy compound - Anisole - Benzaldehyde - Methoxybenzene - Benzoyl - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Aryl-aldehyde - Monocyclic benzene moiety - Vinylogous acid - Ether - Aldehyde - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.