PROPYLENE GLYCOL MONOLAURATE

Mainterm	PROPYLENE GLYCOL MONOLAURATE
CAS Reg.No.(or other ID)	27194-74-7
Regnum	175.105

From www.fda.gov

2D Structure
CID	14870
IUPAC Name	2-hydroxypropyl dodecanoate
InChI	InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-15(17)18-13-14(2)16/h14,16H,3-13H2,1-2H3
InChI Key	BHIZVZJETFVJMJ-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCC(=O)OCC(C)O
Molecular Formula	C15H30O3
Wikipedia	propylene glycol 1-laurate

From Pubchem

Property Name	Property Value
Molecular Weight	258.402
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	13
Complexity	192.0
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 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 A A A A A A A A A A A A E A A A A B E B I A A A A C A A A E A A A D A A G I y K C 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	258.219
Exact Mass	258.219
XLogP3	None
XLogP3-AA	5.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.9436
Human Intestinal Absorption	HIA+	0.9870
Caco-2 Permeability	Caco2+	0.7170
P-glycoprotein Substrate	Non-substrate	0.5720
P-glycoprotein Inhibitor	Non-inhibitor	0.8130
P-glycoprotein Inhibitor	Non-inhibitor	0.7050
Renal Organic Cation Transporter	Non-inhibitor	0.8992
Distribution
Subcellular localization	Mitochondria	0.8100
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8688
CYP450 2D6 Substrate	Non-substrate	0.8817
CYP450 3A4 Substrate	Non-substrate	0.6158
CYP450 1A2 Inhibitor	Non-inhibitor	0.7592
CYP450 2C9 Inhibitor	Non-inhibitor	0.9213
CYP450 2D6 Inhibitor	Non-inhibitor	0.9293
CYP450 2C19 Inhibitor	Non-inhibitor	0.9367
CYP450 3A4 Inhibitor	Non-inhibitor	0.9172
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9323
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9778
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7028
AMES Toxicity	Non AMES toxic	0.9399
Carcinogens	Non-carcinogens	0.6079
Fish Toxicity	High FHMT	0.6910
Tetrahymena Pyriformis Toxicity	High TPT	0.9920
Honey Bee Toxicity	High HBT	0.6983
Biodegradation	Ready biodegradable	0.9414
Acute Oral Toxicity	IV	0.6314
Carcinogenicity (Three-class)	Non-required	0.7529

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.2460	LogS
Caco-2 Permeability	0.9090	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.2623	LD50, mol/kg
Fish Toxicity	1.9444	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1440	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 Hydrocarbon derivatives Organic oxides Carbonyl compounds Secondary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.