DIETHYLENE GLYCOL MONOPHENYL ETHER

Mainterm	DIETHYLENE GLYCOL MONOPHENYL ETHER
CAS Reg.No.(or other ID)	104-68-7
Regnum	175.105

From www.fda.gov

2D Structure
CID	7715
IUPAC Name	2-(2-phenoxyethoxy)ethanol
InChI	InChI=1S/C10H14O3/c11-6-7-12-8-9-13-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChI Key	ZUAURMBNZUCEAF-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)OCCOCCO
Molecular Formula	C10H14O3
Wikipedia	diethylene glycol monophenyl ether

From Pubchem

Property Name	Property Value
Molecular Weight	182.219
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Complexity	111.0
CACTVS Substructure Key Fingerprint	A A A D c c 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 w A A A A A A A A A A A B A A A A G g A A C A A A C A S g k A I w B o A A B g C A A C B C A A A C C A A g I A A I i A A G C I g N N i K E M R q C O C C k w B E L q A e A Q 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	38.7
Monoisotopic Mass	182.094
Exact Mass	182.094
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.8238
Human Intestinal Absorption	HIA+	0.9875
Caco-2 Permeability	Caco2+	0.6219
P-glycoprotein Substrate	Substrate	0.5000
P-glycoprotein Inhibitor	Non-inhibitor	0.6770
P-glycoprotein Inhibitor	Inhibitor	0.5551
Renal Organic Cation Transporter	Non-inhibitor	0.7083
Distribution
Subcellular localization	Mitochondria	0.8809
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8110
CYP450 2D6 Substrate	Non-substrate	0.8459
CYP450 3A4 Substrate	Non-substrate	0.6783
CYP450 1A2 Inhibitor	Non-inhibitor	0.8520
CYP450 2C9 Inhibitor	Non-inhibitor	0.9058
CYP450 2D6 Inhibitor	Non-inhibitor	0.9572
CYP450 2C19 Inhibitor	Non-inhibitor	0.7577
CYP450 3A4 Inhibitor	Non-inhibitor	0.8711
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9170
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5634
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7042
AMES Toxicity	Non AMES toxic	0.8887
Carcinogens	Non-carcinogens	0.8654
Fish Toxicity	High FHMT	0.5268
Tetrahymena Pyriformis Toxicity	High TPT	0.5140
Honey Bee Toxicity	High HBT	0.7108
Biodegradation	Ready biodegradable	0.6489
Acute Oral Toxicity	III	0.8782
Carcinogenicity (Three-class)	Non-required	0.6049

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2997	LogS
Caco-2 Permeability	1.0666	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9616	LD50, mol/kg
Fish Toxicity	3.1208	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0770	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenol ethers
Alternative Parents	Alkyl aryl ethers Primary alcohols Hydrocarbon derivatives Dialkyl ethers
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.