DIBENZYL ADIPATE

From www.fda.gov

2D Structure
CID	75561
IUPAC Name	dibenzyl hexanedioate
InChI	InChI=1S/C20H22O4/c21-19(23-15-17-9-3-1-4-10-17)13-7-8-14-20(22)24-16-18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2
InChI Key	AEUORZZHALJMBM-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)COC(=O)CCCCC(=O)OCC2=CC=CC=C2
Molecular Formula	C20H22O4
Wikipedia	dibenzyl adipate

From Pubchem

Property Name	Property Value
Molecular Weight	326.392
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	11
Complexity	332.0
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 C g m A I w C I A A B A C I A i D S C A A C A A A g A A A I i A E A C I g I J j K A M R i C M A A k w A E I q A e I y C A 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 A A A A = =
Topological Polar Surface Area	52.6
Monoisotopic Mass	326.152
Exact Mass	326.152
XLogP3	None
XLogP3-AA	3.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
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+	0.9367
Human Intestinal Absorption	HIA+	0.9202
Caco-2 Permeability	Caco2+	0.6108
P-glycoprotein Substrate	Non-substrate	0.6561
P-glycoprotein Inhibitor	Non-inhibitor	0.7352
P-glycoprotein Inhibitor	Non-inhibitor	0.7063
Renal Organic Cation Transporter	Non-inhibitor	0.6825
Distribution
Subcellular localization	Mitochondria	0.9054
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8410
CYP450 2D6 Substrate	Non-substrate	0.9217
CYP450 3A4 Substrate	Non-substrate	0.7129
CYP450 1A2 Inhibitor	Non-inhibitor	0.7934
CYP450 2C9 Inhibitor	Inhibitor	0.6970
CYP450 2D6 Inhibitor	Non-inhibitor	0.9135
CYP450 2C19 Inhibitor	Inhibitor	0.6877
CYP450 3A4 Inhibitor	Non-inhibitor	0.8478
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5290
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8150
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8486
AMES Toxicity	Non AMES toxic	0.8583
Carcinogens	Non-carcinogens	0.8238
Fish Toxicity	High FHMT	0.9882
Tetrahymena Pyriformis Toxicity	High TPT	0.9998
Honey Bee Toxicity	High HBT	0.6116
Biodegradation	Ready biodegradable	0.5723
Acute Oral Toxicity	IV	0.5405
Carcinogenicity (Three-class)	Non-required	0.6048

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.5481	LogS
Caco-2 Permeability	0.8407	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6347	LD50, mol/kg
Fish Toxicity	-0.0331	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.7554	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzyloxycarbonyls
Intermediate Tree Nodes	Not available
Direct Parent	Benzyloxycarbonyls
Alternative Parents	Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Organic oxides Dicarboxylic acids and derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzyloxycarbonyl - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.