Gallic acid

Chemical name	Gallic acid
CAS number	149-91-7
COE number	10170
Flavouring type	substances
FL No.	08.080
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	370
IUPAC Name	3,4,5-trihydroxybenzoic acid
InChI	InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
InChI Key	LNTHITQWFMADLM-UHFFFAOYSA-N
Canonical SMILES	C1=C(C=C(C(=C1O)O)O)C(=O)O
Molecular Formula	C7H6O5
Wikipedia	gallate

From Pubchem

Property Name	Property Value
Molecular Weight	170.12
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Complexity	169.0
CACTVS Substructure Key Fingerprint	A A A D c Y B g O 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 A m A A w D o A A A g C I A i D S C A A C A A A k I A A A i A E G i M g J J z K C F R K A c Q E l w B U J m Y f K 7 D T O I A A B C A A A Q A B A A A I Q A A C A A A A A A A A A A A = =
Topological Polar Surface Area	98.0
Monoisotopic Mass	170.022
Exact Mass	170.022
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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-	0.6225
Human Intestinal Absorption	HIA+	0.8051
Caco-2 Permeability	Caco2-	0.5611
P-glycoprotein Substrate	Non-substrate	0.6639
P-glycoprotein Inhibitor	Non-inhibitor	0.9825
P-glycoprotein Inhibitor	Non-inhibitor	0.9940
Renal Organic Cation Transporter	Non-inhibitor	0.9415
Distribution
Subcellular localization	Mitochondria	0.7287
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8198
CYP450 2D6 Substrate	Non-substrate	0.9193
CYP450 3A4 Substrate	Non-substrate	0.7265
CYP450 1A2 Inhibitor	Non-inhibitor	0.9274
CYP450 2C9 Inhibitor	Non-inhibitor	0.9363
CYP450 2D6 Inhibitor	Non-inhibitor	0.9693
CYP450 2C19 Inhibitor	Non-inhibitor	0.9782
CYP450 3A4 Inhibitor	Non-inhibitor	0.8427
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9318
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9821
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9599
AMES Toxicity	Non AMES toxic	0.9146
Carcinogens	Non-carcinogens	0.9177
Fish Toxicity	High FHMT	0.9072
Tetrahymena Pyriformis Toxicity	High TPT	0.8663
Honey Bee Toxicity	High HBT	0.6665
Biodegradation	Ready biodegradable	0.8936
Acute Oral Toxicity	III	0.6904
Carcinogenicity (Three-class)	Non-required	0.7405

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0973	LogS
Caco-2 Permeability	0.0595	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8670	LD50, mol/kg
Fish Toxicity	1.3371	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6608	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Hydroxybenzoic acid derivatives - Gallic acid and derivatives
Direct Parent	Gallic acids
Alternative Parents	Pyrogallols and derivatives 1-hydroxy-4-unsubstituted benzenoids Organic oxides Monocarboxylic acids and derivatives Benzoic acids Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Benzoyl derivatives Polyols Carboxylic acids
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Gallic acid - Benzenetriol - Benzoic acid - Pyrogallol derivative - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Polyol - Organic oxygen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as gallic acids. These are organic compounds that contain a 3,4,5-trihydroxybenzoic acid moiety.