(tetrahydrofuryl)methyl phenylacetate

Chemical name	(tetrahydrofuryl)methyl phenylacetate
CAS number	5421-00-1
Flavouring type	substances
FL No.	13.167
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	95395
IUPAC Name	oxolan-2-ylmethyl 2-phenylacetate
InChI	InChI=1S/C13H16O3/c14-13(9-11-5-2-1-3-6-11)16-10-12-7-4-8-15-12/h1-3,5-6,12H,4,7-10H2
InChI Key	WFCXNQRMOLKRMG-UHFFFAOYSA-N
Canonical SMILES	C1CC(OC1)COC(=O)CC2=CC=CC=C2
Molecular Formula	C13H16O3

From Pubchem

Property Name	Property Value
Molecular Weight	220.268
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Complexity	221.0
CACTVS Substructure Key Fingerprint	A A A D c e B w M A A A A A A A A A A A A A A A A A A A A S 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 A A A A D B S 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 J I D K A F R C C I A A k w A E K i A e I 6 K i 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	35.5
Monoisotopic Mass	220.11
Exact Mass	220.11
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9677
Human Intestinal Absorption	HIA+	0.9885
Caco-2 Permeability	Caco2+	0.5912
P-glycoprotein Substrate	Non-substrate	0.7053
P-glycoprotein Inhibitor	Non-inhibitor	0.7739
P-glycoprotein Inhibitor	Inhibitor	0.5405
Renal Organic Cation Transporter	Non-inhibitor	0.6469
Distribution
Subcellular localization	Mitochondria	0.7518
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8574
CYP450 2D6 Substrate	Non-substrate	0.8729
CYP450 3A4 Substrate	Non-substrate	0.7331
CYP450 1A2 Inhibitor	Inhibitor	0.6055
CYP450 2C9 Inhibitor	Inhibitor	0.5559
CYP450 2D6 Inhibitor	Non-inhibitor	0.9178
CYP450 2C19 Inhibitor	Inhibitor	0.7822
CYP450 3A4 Inhibitor	Non-inhibitor	0.9540
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6498
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8563
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8651
AMES Toxicity	Non AMES toxic	0.6905
Carcinogens	Non-carcinogens	0.8759
Fish Toxicity	High FHMT	0.8241
Tetrahymena Pyriformis Toxicity	High TPT	0.9974
Honey Bee Toxicity	High HBT	0.6752
Biodegradation	Ready biodegradable	0.6972
Acute Oral Toxicity	III	0.8028
Carcinogenicity (Three-class)	Non-required	0.5058

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8588	LogS
Caco-2 Permeability	1.1289	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0652	LD50, mol/kg
Fish Toxicity	1.5144	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4620	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzene and substituted derivatives
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Oxacyclic compounds Carbonyl compounds Dialkyl ethers
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Monocyclic benzene moiety - Tetrahydrofuran - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.