2-propenoic acid, 4-(((4-benzoylphenoxycarbonyloxybutyl ester

Mainterm	2-propenoic acid, 4-(((4-benzoylphenoxycarbonyloxybutyl ester
CAS Reg.No.(or other ID)	131513-00-3
Regnum

From www.fda.gov

2D Structure
CID	14746151
IUPAC Name	4-(4-benzoylphenoxy)carbonyloxybutyl prop-2-enoate
InChI	InChI=1S/C21H20O6/c1-2-19(22)25-14-6-7-15-26-21(24)27-18-12-10-17(11-13-18)20(23)16-8-4-3-5-9-16/h2-5,8-13H,1,6-7,14-15H2
InChI Key	XEJDJFHDOJHPJB-UHFFFAOYSA-N
Canonical SMILES	C=CC(=O)OCCCCOC(=O)OC1=CC=C(C=C1)C(=O)C2=CC=CC=C2
Molecular Formula	C21H20O6
Wikipedia	4-(((4-benzoylphenoxy)carbonyl)oxy)butyl ester2-<a class="pubchem-internal-link CID-6581" href="https://pubchem.ncbi.nlm.nih.gov/compound/propenoic%20acid">propenoic acid</a>

From Pubchem

Property Name	Property Value
Molecular Weight	368.385
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	12
Complexity	501.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 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 Y A A A A A A A A A A B Q A A A G g A A A A A A D A S g m A I w D o A A B A C I A q D S C A A C C A A k I A A I i A E G C M g c J j K E N R q i M y A k w B E M q Y f I z O D O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	78.9
Monoisotopic Mass	368.126
Exact Mass	368.126
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	27
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+	0.9206
Human Intestinal Absorption	HIA+	0.9794
Caco-2 Permeability	Caco2+	0.5914
P-glycoprotein Substrate	Non-substrate	0.5597
P-glycoprotein Inhibitor	Inhibitor	0.6292
P-glycoprotein Inhibitor	Non-inhibitor	0.7228
Renal Organic Cation Transporter	Non-inhibitor	0.6794
Distribution
Subcellular localization	Mitochondria	0.9056
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8390
CYP450 2D6 Substrate	Non-substrate	0.8701
CYP450 3A4 Substrate	Non-substrate	0.5740
CYP450 1A2 Inhibitor	Non-inhibitor	0.5750
CYP450 2C9 Inhibitor	Inhibitor	0.5925
CYP450 2D6 Inhibitor	Non-inhibitor	0.8857
CYP450 2C19 Inhibitor	Inhibitor	0.8429
CYP450 3A4 Inhibitor	Inhibitor	0.6257
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6857
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Strong inhibitor	0.5449
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8493
AMES Toxicity	Non AMES toxic	0.8678
Carcinogens	Non-carcinogens	0.8738
Fish Toxicity	High FHMT	0.9988
Tetrahymena Pyriformis Toxicity	High TPT	0.9995
Honey Bee Toxicity	High HBT	0.7823
Biodegradation	Ready biodegradable	0.5000
Acute Oral Toxicity	III	0.6478
Carcinogenicity (Three-class)	Non-required	0.5393

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.5418	LogS
Caco-2 Permeability	0.7338	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0545	LD50, mol/kg
Fish Toxicity	-0.9084	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.8613	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzophenones
Intermediate Tree Nodes	Not available
Direct Parent	Benzophenones
Alternative Parents	Aryl-phenylketones Diphenylmethanes Monocarboxylic acids and derivatives Hydrocarbon derivatives Acrylic acid esters Organic oxides Benzoyl derivatives Carbonic acid diesters Phenoxy compounds Enoate esters
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzophenone - Aryl-phenylketone - Diphenylmethane - Phenoxy compound - Benzoyl - Aryl ketone - Acrylic acid ester - Carbonic acid diester - Acrylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carbonic acid derivative - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.