2,2'-(PHENYLENEDIOXY)DIETHANOL

From www.fda.gov

2D Structure
CID	66912
IUPAC Name	2-[4-(2-hydroxyethoxy)phenoxy]ethanol
InChI	InChI=1S/C10H14O4/c11-5-7-13-9-1-2-10(4-3-9)14-8-6-12/h1-4,11-12H,5-8H2
InChI Key	WTPYFJNYAMXZJG-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1OCCO)OCCO
Molecular Formula	C10H14O4
Wikipedia	2,2'-(p-phenylenedioxy)diethanol

From Pubchem

Property Name	Property Value
Molecular Weight	198.218
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Complexity	116.0
CACTVS Substructure Key Fingerprint	A A A D c c 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 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 f A Q A A A A Q A A A A A A A A A C A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	58.9
Monoisotopic Mass	198.089
Exact Mass	198.089
XLogP3	None
XLogP3-AA	0.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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-	0.5375
Human Intestinal Absorption	HIA+	0.9181
Caco-2 Permeability	Caco2+	0.5836
P-glycoprotein Substrate	Non-substrate	0.5785
P-glycoprotein Inhibitor	Non-inhibitor	0.8345
P-glycoprotein Inhibitor	Non-inhibitor	0.6287
Renal Organic Cation Transporter	Non-inhibitor	0.8061
Distribution
Subcellular localization	Mitochondria	0.8626
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8416
CYP450 2D6 Substrate	Non-substrate	0.8482
CYP450 3A4 Substrate	Non-substrate	0.6952
CYP450 1A2 Inhibitor	Non-inhibitor	0.8755
CYP450 2C9 Inhibitor	Non-inhibitor	0.9072
CYP450 2D6 Inhibitor	Non-inhibitor	0.9669
CYP450 2C19 Inhibitor	Non-inhibitor	0.8378
CYP450 3A4 Inhibitor	Non-inhibitor	0.9120
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8344
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8406
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8458
AMES Toxicity	Non AMES toxic	0.8932
Carcinogens	Non-carcinogens	0.8690
Fish Toxicity	Low FHMT	0.7463
Tetrahymena Pyriformis Toxicity	Low TPT	0.6855
Honey Bee Toxicity	High HBT	0.7065
Biodegradation	Ready biodegradable	0.7933
Acute Oral Toxicity	III	0.8557
Carcinogenicity (Three-class)	Non-required	0.6132

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0438	LogS
Caco-2 Permeability	0.5549	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7027	LD50, mol/kg
Fish Toxicity	2.4343	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.7417	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
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - 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.