Poly(oxy-1,2-ethanediyl, alpha-eicosyl-omega-hydroxy-

Mainterm	Poly(oxy-1,2-ethanediyl, alpha-eicosyl-omega-hydroxy-
CAS Reg.No.(or other ID)	26636-39-5
Regnum

From www.fda.gov

2D Structure
CID	519863
IUPAC Name	2-icosoxyethanol
InChI	InChI=1S/C22H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22-20-23/h23H,2-22H2,1H3
InChI Key	WLDSAHIJFBDEMS-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCCCOCCO
Molecular Formula	C22H46O2

From Pubchem

Property Name	Property Value
Molecular Weight	342.608
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	21
Complexity	206.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 A C g g A I C A A A A B g 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 B E A I A A A A C A A A E A A A D A A G A w K 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	29.5
Monoisotopic Mass	342.35
Exact Mass	342.35
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
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+	0.9530
Human Intestinal Absorption	HIA+	0.9925
Caco-2 Permeability	Caco2+	0.6567
P-glycoprotein Substrate	Substrate	0.5355
P-glycoprotein Inhibitor	Non-inhibitor	0.6835
P-glycoprotein Inhibitor	Non-inhibitor	0.6914
Renal Organic Cation Transporter	Non-inhibitor	0.8478
Distribution
Subcellular localization	Lysosome	0.5956
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8073
CYP450 2D6 Substrate	Non-substrate	0.8293
CYP450 3A4 Substrate	Non-substrate	0.6911
CYP450 1A2 Inhibitor	Non-inhibitor	0.8073
CYP450 2C9 Inhibitor	Non-inhibitor	0.9035
CYP450 2D6 Inhibitor	Non-inhibitor	0.9389
CYP450 2C19 Inhibitor	Non-inhibitor	0.8847
CYP450 3A4 Inhibitor	Non-inhibitor	0.9155
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9568
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8213
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5969
AMES Toxicity	Non AMES toxic	0.9665
Carcinogens	Non-carcinogens	0.5325
Fish Toxicity	Low FHMT	0.5233
Tetrahymena Pyriformis Toxicity	Low TPT	0.7144
Honey Bee Toxicity	High HBT	0.6493
Biodegradation	Ready biodegradable	0.8025
Acute Oral Toxicity	III	0.8168
Carcinogenicity (Three-class)	Non-required	0.6938

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.1800	LogS
Caco-2 Permeability	1.1237	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8785	LD50, mol/kg
Fish Toxicity	3.2072	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4140	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Ethers
Intermediate Tree Nodes	Not available
Direct Parent	Dialkyl ethers
Alternative Parents	Primary alcohols Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dialkyl ether - Hydrocarbon derivative - Primary alcohol - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.