VITAMIN A PALMITATE

From www.fda.gov

2D Structure
CID	5280531
IUPAC Name	[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate
InChI	InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22+,32-28+
InChI Key	VYGQUTWHTHXGQB-FFHKNEKCSA-N
Canonical SMILES	CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(CCCC1(C)C)C
Molecular Formula	C36H60O2
Wikipedia	Retinyl palmitate

From Pubchem

Property Name	Property Value
Molecular Weight	524.874
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	21
Complexity	803.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 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 g A A A A A A A A A A A A A A A A G g A A A A A A D g C g g A I C C A A A B A C I A i D S C A A A A A A g A A A I C A E A A A g I B B I A I Q A C E A A E g A A I o A O I y O C P 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	26.3
Monoisotopic Mass	524.459
Exact Mass	524.459
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	38
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	4
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9621
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.7140
P-glycoprotein Substrate	Substrate	0.5168
P-glycoprotein Inhibitor	Non-inhibitor	0.6682
P-glycoprotein Inhibitor	Non-inhibitor	0.6356
Renal Organic Cation Transporter	Non-inhibitor	0.8155
Distribution
Subcellular localization	Mitochondria	0.6731
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8851
CYP450 2D6 Substrate	Non-substrate	0.8994
CYP450 3A4 Substrate	Substrate	0.6428
CYP450 1A2 Inhibitor	Non-inhibitor	0.7442
CYP450 2C9 Inhibitor	Non-inhibitor	0.8807
CYP450 2D6 Inhibitor	Non-inhibitor	0.8891
CYP450 2C19 Inhibitor	Non-inhibitor	0.7576
CYP450 3A4 Inhibitor	Non-inhibitor	0.8487
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5215
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9177
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8274
AMES Toxicity	Non AMES toxic	0.9203
Carcinogens	Non-carcinogens	0.6464
Fish Toxicity	High FHMT	0.9693
Tetrahymena Pyriformis Toxicity	High TPT	1.0000
Honey Bee Toxicity	High HBT	0.8492
Biodegradation	Ready biodegradable	0.5870
Acute Oral Toxicity	IV	0.6306
Carcinogenicity (Three-class)	Warning	0.5686

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.5567	LogS
Caco-2 Permeability	1.4744	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7906	LD50, mol/kg
Fish Toxicity	0.1059	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.6797	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Wax esters
Direct Parent	Wax monoesters
Alternative Parents	Carboxylic acid esters Diterpenoids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Fatty alcohol esters Retinoids Carbonyl compounds
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Wax monoester skeleton - Retinoid skeleton - Diterpenoid - Fatty alcohol ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.