RESORCINOL MONOBENZOATE

From www.fda.gov

2D Structure
CID	8690
IUPAC Name	(3-hydroxyphenyl) benzoate
InChI	InChI=1S/C13H10O3/c14-11-7-4-8-12(9-11)16-13(15)10-5-2-1-3-6-10/h1-9,14H
InChI Key	GDESWOTWNNGOMW-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)O
Molecular Formula	C13H10O3
Wikipedia	resorcinol monobenzoate

From Pubchem

Property Name	Property Value
Molecular Weight	214.22
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Complexity	233.0
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 Y A A A A A A A A A A B Q A A A G g A A C A A A D A S A m A A w D o A A B g C I A i D S C A A C C A A k I A A I i A E G C M g M J z K G N R q C e y C l w B U I u Y e I 6 C y O A A A A C A A A A A A A A A A Q A A A A A A A A A A A A A A = =
Topological Polar Surface Area	46.5
Monoisotopic Mass	214.063
Exact Mass	214.063
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.9226
Human Intestinal Absorption	HIA+	0.9924
Caco-2 Permeability	Caco2+	0.8551
P-glycoprotein Substrate	Non-substrate	0.7302
P-glycoprotein Inhibitor	Non-inhibitor	0.8826
P-glycoprotein Inhibitor	Non-inhibitor	0.9247
Renal Organic Cation Transporter	Non-inhibitor	0.8425
Distribution
Subcellular localization	Mitochondria	0.8813
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7761
CYP450 2D6 Substrate	Non-substrate	0.9478
CYP450 3A4 Substrate	Non-substrate	0.7399
CYP450 1A2 Inhibitor	Non-inhibitor	0.5063
CYP450 2C9 Inhibitor	Non-inhibitor	0.9355
CYP450 2D6 Inhibitor	Non-inhibitor	0.9659
CYP450 2C19 Inhibitor	Non-inhibitor	0.5682
CYP450 3A4 Inhibitor	Non-inhibitor	0.9381
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7960
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9573
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9625
AMES Toxicity	Non AMES toxic	0.9736
Carcinogens	Non-carcinogens	0.7954
Fish Toxicity	High FHMT	0.9410
Tetrahymena Pyriformis Toxicity	High TPT	0.9343
Honey Bee Toxicity	High HBT	0.8344
Biodegradation	Ready biodegradable	0.6437
Acute Oral Toxicity	III	0.8673
Carcinogenicity (Three-class)	Non-required	0.5083

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1321	LogS
Caco-2 Permeability	1.0659	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2143	LD50, mol/kg
Fish Toxicity	0.3823	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0719	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Depsides and depsidones
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Depsides and depsidones
Alternative Parents	Carboxylic acid esters 1-hydroxy-4-unsubstituted benzenoids Organic oxides Monocarboxylic acids and derivatives Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Benzoyl derivatives Phenoxy compounds Benzoic acid esters
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Depside backbone - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).