ETHYLENE GLYCOL MONOETHYL ETHER RICINOLEATE

Mainterm	ETHYLENE GLYCOL MONOETHYL ETHER RICINOLEATE
CAS Reg.No.(or other ID)	10031-89-7
Regnum	175.105

From www.fda.gov

2D Structure
CID	88443661
IUPAC Name	2-ethoxyethyl (Z,12R)-12-hydroxyoctadec-9-enoate
InChI	InChI=1S/C22H42O4/c1-3-5-6-13-16-21(23)17-14-11-9-7-8-10-12-15-18-22(24)26-20-19-25-4-2/h11,14,21,23H,3-10,12-13,15-20H2,1-2H3/b14-11-/t21-/m1/s1
InChI Key	DGMXBTUFCYOVFU-YXAHYSCSSA-N
Canonical SMILES	CCCCCCC(CC=CCCCCCCCC(=O)OCCOCC)O
Molecular Formula	C22H42O4

From Pubchem

Property Name	Property Value
Molecular Weight	370.574
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	20
Complexity	328.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 B g C I A C D S C A A A A A A g A A A I C A E A A A g B E B I A A Q A C Q A A E w A A K A A O 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	55.8
Monoisotopic Mass	370.308
Exact Mass	370.308
XLogP3	None
XLogP3-AA	6.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9313
Human Intestinal Absorption	HIA+	0.9798
Caco-2 Permeability	Caco2+	0.6262
P-glycoprotein Substrate	Substrate	0.6535
P-glycoprotein Inhibitor	Non-inhibitor	0.7327
P-glycoprotein Inhibitor	Non-inhibitor	0.6765
Renal Organic Cation Transporter	Non-inhibitor	0.8811
Distribution
Subcellular localization	Mitochondria	0.7586
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8520
CYP450 2D6 Substrate	Non-substrate	0.8625
CYP450 3A4 Substrate	Non-substrate	0.5313
CYP450 1A2 Inhibitor	Non-inhibitor	0.8281
CYP450 2C9 Inhibitor	Non-inhibitor	0.9130
CYP450 2D6 Inhibitor	Non-inhibitor	0.9301
CYP450 2C19 Inhibitor	Non-inhibitor	0.8987
CYP450 3A4 Inhibitor	Non-inhibitor	0.8524
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9372
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9478
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7037
AMES Toxicity	Non AMES toxic	0.8846
Carcinogens	Non-carcinogens	0.7749
Fish Toxicity	High FHMT	0.8977
Tetrahymena Pyriformis Toxicity	High TPT	0.9983
Honey Bee Toxicity	High HBT	0.7078
Biodegradation	Ready biodegradable	0.9272
Acute Oral Toxicity	IV	0.6091
Carcinogenicity (Three-class)	Non-required	0.7288

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3655	LogS
Caco-2 Permeability	0.8024	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6266	LD50, mol/kg
Fish Toxicity	1.7699	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8675	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty alcohols
Intermediate Tree Nodes	Not available
Direct Parent	Fatty alcohols
Alternative Parents	Carboxylic acid esters Organic oxides Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Carbonyl compounds Secondary alcohols Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty alcohol - Fatty acid ester - Secondary alcohol - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - 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 alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.