Benzyl lactate

Chemical name	Benzyl lactate
CAS number	2051-96-9
Flavouring type	substances
FL No.	09.317
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	98054
IUPAC Name	benzyl 2-hydroxypropanoate
InChI	InChI=1S/C10H12O3/c1-8(11)10(12)13-7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3
InChI Key	ZYTLPUIDJRKAAM-UHFFFAOYSA-N
Canonical SMILES	CC(C(=O)OCC1=CC=CC=C1)O
Molecular Formula	C10H12O3

From Pubchem

Property Name	Property Value
Molecular Weight	180.203
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	162.0
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 A A A A A A A A A A A B A A A A G g A A C A A A D B S g m A I y C I A A B g C I A i D S C A I C A A A g A A A I i A F A C I g J N i K A M R i C M A A k w A E L q A e A w 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	46.5
Monoisotopic Mass	180.079
Exact Mass	180.079
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9524
Human Intestinal Absorption	HIA+	0.9700
Caco-2 Permeability	Caco2+	0.7053
P-glycoprotein Substrate	Non-substrate	0.6841
P-glycoprotein Inhibitor	Non-inhibitor	0.9236
P-glycoprotein Inhibitor	Non-inhibitor	0.6843
Renal Organic Cation Transporter	Non-inhibitor	0.8192
Distribution
Subcellular localization	Mitochondria	0.9142
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7648
CYP450 2D6 Substrate	Non-substrate	0.9290
CYP450 3A4 Substrate	Non-substrate	0.6829
CYP450 1A2 Inhibitor	Non-inhibitor	0.7759
CYP450 2C9 Inhibitor	Non-inhibitor	0.8218
CYP450 2D6 Inhibitor	Non-inhibitor	0.9513
CYP450 2C19 Inhibitor	Non-inhibitor	0.9401
CYP450 3A4 Inhibitor	Non-inhibitor	0.9683
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7694
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9841
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9166
AMES Toxicity	Non AMES toxic	0.9230
Carcinogens	Non-carcinogens	0.6926
Fish Toxicity	Low FHMT	0.5799
Tetrahymena Pyriformis Toxicity	High TPT	0.9733
Honey Bee Toxicity	High HBT	0.6662
Biodegradation	Ready biodegradable	0.8683
Acute Oral Toxicity	III	0.7219
Carcinogenicity (Three-class)	Non-required	0.7062

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9592	LogS
Caco-2 Permeability	1.0818	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8639	LD50, mol/kg
Fish Toxicity	2.4923	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2314	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 Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Secondary alcohols
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzyloxycarbonyl - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - 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.