PROPYLENEGLYCOL MONOHEXANOATE

Mainterm	PROPYLENEGLYCOL MONOHEXANOATE
Doc Type	EAF
CAS Reg.No.(or other ID)	29592-92-5
Regnum

From www.fda.gov

2D Structure
CID	57376838
IUPAC Name	hexanoic acid;propane-1,2-diol
InChI	InChI=1S/C6H12O2.C3H8O2/c1-2-3-4-5-6(7)8;1-3(5)2-4/h2-5H2,1H3,(H,7,8);3-5H,2H2,1H3
InChI Key	UIMPORZWRQZHLG-UHFFFAOYSA-N
Canonical SMILES	CCCCCC(=O)O.CC(CO)O
Molecular Formula	C9H20O4

From Pubchem

Property Name	Property Value
Molecular Weight	192.255
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	89.8
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 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 A 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 A Q A A E A A A B A A G I S 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	77.8
Monoisotopic Mass	192.136
Exact Mass	192.136
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7462
Human Intestinal Absorption	HIA+	0.9005
Caco-2 Permeability	Caco2-	0.5406
P-glycoprotein Substrate	Substrate	0.5739
P-glycoprotein Inhibitor	Non-inhibitor	0.9629
P-glycoprotein Inhibitor	Non-inhibitor	0.9453
Renal Organic Cation Transporter	Non-inhibitor	0.9414
Distribution
Subcellular localization	Mitochondria	0.8028
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8609
CYP450 2D6 Substrate	Non-substrate	0.8544
CYP450 3A4 Substrate	Non-substrate	0.5865
CYP450 1A2 Inhibitor	Non-inhibitor	0.6874
CYP450 2C9 Inhibitor	Non-inhibitor	0.8641
CYP450 2D6 Inhibitor	Non-inhibitor	0.9128
CYP450 2C19 Inhibitor	Non-inhibitor	0.9102
CYP450 3A4 Inhibitor	Non-inhibitor	0.8186
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9488
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9883
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7167
AMES Toxicity	Non AMES toxic	0.9622
Carcinogens	Non-carcinogens	0.8071
Fish Toxicity	High FHMT	0.6452
Tetrahymena Pyriformis Toxicity	High TPT	0.8087
Honey Bee Toxicity	High HBT	0.5863
Biodegradation	Ready biodegradable	0.9794
Acute Oral Toxicity	III	0.5235
Carcinogenicity (Three-class)	Non-required	0.7855

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0550	LogS
Caco-2 Permeability	0.2917	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.1976	LD50, mol/kg
Fish Toxicity	3.1762	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0399	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Medium-chain fatty acids
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Primary alcohols Hydrocarbon derivatives Straight chain fatty acids Organic oxides Carboxylic acids Secondary alcohols 1,2-diols
Molecular Framework	Not available
Substituents	Medium-chain fatty acid - Straight chain fatty acid - Secondary alcohol - 1,2-diol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.