3-Phenylpropyl 3-phenylpropionate

Chemical name	3-Phenylpropyl 3-phenylpropionate
CAS number	60045-27-4
Flavouring type	substances
FL No.	09.837
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	108879
IUPAC Name	3-phenylpropyl 3-phenylpropanoate
InChI	InChI=1S/C18H20O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11H,7,12-15H2
InChI Key	KLDUFQGXXVNTDL-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)CCCOC(=O)CCC2=CC=CC=C2
Molecular Formula	C18H20O2

From Pubchem

Property Name	Property Value
Molecular Weight	268.356
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Complexity	263.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 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 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 A I g I I D K A E R C C I A A k g A A I i A e I y K C 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	26.3
Monoisotopic Mass	268.146
Exact Mass	268.146
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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+	0.9769
Human Intestinal Absorption	HIA+	0.9908
Caco-2 Permeability	Caco2+	0.7738
P-glycoprotein Substrate	Non-substrate	0.7520
P-glycoprotein Inhibitor	Non-inhibitor	0.8158
P-glycoprotein Inhibitor	Non-inhibitor	0.7211
Renal Organic Cation Transporter	Non-inhibitor	0.6543
Distribution
Subcellular localization	Mitochondria	0.5725
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8249
CYP450 2D6 Substrate	Non-substrate	0.9204
CYP450 3A4 Substrate	Non-substrate	0.7133
CYP450 1A2 Inhibitor	Inhibitor	0.6798
CYP450 2C9 Inhibitor	Inhibitor	0.5211
CYP450 2D6 Inhibitor	Non-inhibitor	0.9108
CYP450 2C19 Inhibitor	Inhibitor	0.6275
CYP450 3A4 Inhibitor	Non-inhibitor	0.9322
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6230
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8220
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8422
AMES Toxicity	Non AMES toxic	0.8628
Carcinogens	Non-carcinogens	0.7744
Fish Toxicity	High FHMT	0.9591
Tetrahymena Pyriformis Toxicity	High TPT	0.9996
Honey Bee Toxicity	High HBT	0.6868
Biodegradation	Ready biodegradable	0.6257
Acute Oral Toxicity	III	0.4883
Carcinogenicity (Three-class)	Non-required	0.6310

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.9823	LogS
Caco-2 Permeability	1.5922	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8233	LD50, mol/kg
Fish Toxicity	0.3820	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.3812	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Benzene and substituted derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Fatty acid ester - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.