sec-Butyl lactate

Chemical name	sec-Butyl lactate
CAS number	18449-60-0
Flavouring type	substances
FL No.	09.333
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	86741
IUPAC Name	butan-2-yl 2-hydroxypropanoate
InChI	InChI=1S/C7H14O3/c1-4-5(2)10-7(9)6(3)8/h5-6,8H,4H2,1-3H3
InChI Key	DGHQMSLDUXOQEO-UHFFFAOYSA-N
Canonical SMILES	CCC(C)OC(=O)C(C)O
Molecular Formula	C7H14O3

From Pubchem

Property Name	Property Value
Molecular Weight	146.186
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	111.0
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 A A A A A A A A A A A A A A A A A G g A A C A A A C B S g g A I C C A A A B g A I A A C Q C A I A A A A A A A A A A A F A A A A B E A A A A A A C A A A A A A A D 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 A A A A A A A A = =
Topological Polar Surface Area	46.5
Monoisotopic Mass	146.094
Exact Mass	146.094
XLogP3	None
XLogP3-AA	1.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9447
Human Intestinal Absorption	HIA+	0.9862
Caco-2 Permeability	Caco2+	0.5690
P-glycoprotein Substrate	Non-substrate	0.7525
P-glycoprotein Inhibitor	Non-inhibitor	0.7706
P-glycoprotein Inhibitor	Non-inhibitor	0.7841
Renal Organic Cation Transporter	Non-inhibitor	0.9577
Distribution
Subcellular localization	Mitochondria	0.7386
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8443
CYP450 2D6 Substrate	Non-substrate	0.9113
CYP450 3A4 Substrate	Non-substrate	0.6722
CYP450 1A2 Inhibitor	Non-inhibitor	0.9181
CYP450 2C9 Inhibitor	Non-inhibitor	0.9056
CYP450 2D6 Inhibitor	Non-inhibitor	0.9502
CYP450 2C19 Inhibitor	Non-inhibitor	0.9386
CYP450 3A4 Inhibitor	Non-inhibitor	0.9505
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9481
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9884
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9381
AMES Toxicity	Non AMES toxic	0.8720
Carcinogens	Carcinogens	0.6989
Fish Toxicity	Low FHMT	0.6589
Tetrahymena Pyriformis Toxicity	Low TPT	0.6370
Honey Bee Toxicity	High HBT	0.8175
Biodegradation	Ready biodegradable	0.7504
Acute Oral Toxicity	III	0.7186
Carcinogenicity (Three-class)	Non-required	0.6181

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.4566	LogS
Caco-2 Permeability	0.7855	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3203	LD50, mol/kg
Fish Toxicity	2.8765	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4000	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Carboxylic acid esters
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Secondary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).