HYDROQUINONE MONOBENZYL ETHER

General Information

Mainterm	HYDROQUINONE MONOBENZYL ETHER
CAS Reg.No.(or other ID)	103-16-2
Regnum	175.105 177.2600

From www.fda.gov

2D Structure
CID	7638
IUPAC Name	4-phenylmethoxyphenol
InChI	InChI=1S/C13H12O2/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11/h1-9,14H,10H2
InChI Key	VYQNWZOUAUKGHI-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)COC2=CC=C(C=C2)O
Molecular Formula	C13H12O2
Wikipedia	monobenzone

From Pubchem

Property Name	Property Value
Molecular Weight	200.237
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	167.0
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 Y A A A A A A A A A A B Q A A A G g A A C A A A D A S g m A I w B o A A B g C A A i B C A A A C C A A g I A A I i A A G C I g M J i K G M R q C e C C k w B E I u A f A w C A O 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	29.5
Monoisotopic Mass	200.084
Exact Mass	200.084
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9299
Human Intestinal Absorption	HIA+	0.9919
Caco-2 Permeability	Caco2+	0.8883
P-glycoprotein Substrate	Non-substrate	0.7500
P-glycoprotein Inhibitor	Non-inhibitor	0.8003
P-glycoprotein Inhibitor	Non-inhibitor	0.6474
Renal Organic Cation Transporter	Non-inhibitor	0.7007
Distribution
Subcellular localization	Mitochondria	0.8969
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7753
CYP450 2D6 Substrate	Non-substrate	0.8892
CYP450 3A4 Substrate	Non-substrate	0.6895
CYP450 1A2 Inhibitor	Inhibitor	0.9107
CYP450 2C9 Inhibitor	Non-inhibitor	0.9071
CYP450 2D6 Inhibitor	Non-inhibitor	0.9273
CYP450 2C19 Inhibitor	Inhibitor	0.8994
CYP450 3A4 Inhibitor	Non-inhibitor	0.9368
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6568
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8280
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8828
AMES Toxicity	Non AMES toxic	0.8925
Carcinogens	Non-carcinogens	0.7536
Fish Toxicity	High FHMT	0.6966
Tetrahymena Pyriformis Toxicity	High TPT	0.9772
Honey Bee Toxicity	High HBT	0.8215
Biodegradation	Ready biodegradable	0.5280
Acute Oral Toxicity	III	0.8932
Carcinogenicity (Three-class)	Non-required	0.5526

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-2.8725	LogS
Caco-2 Permeability	1.5256	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9160	LD50, mol/kg
Fish Toxicity	0.6537	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1647	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	4-alkoxyphenols
Intermediate Tree Nodes	Not available
Direct Parent	4-alkoxyphenols
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives Phenoxy compounds Phenol ethers Alkyl aryl ethers
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	4-alkoxyphenol - Phenoxy compound - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring.

From ClassyFire

General Function:: Protein homodimerization activity
Specific Function:: This is a copper-containing oxidase that functions in the formation of pigments such as melanins and other polyphenolic compounds. Catalyzes the rate-limiting conversions of tyrosine to DOPA, DOPA to DOPA-quinone and possibly 5,6-dihydroxyindole to indole-5,6 quinone.
Gene Name:: TYR
Uniprot ID:: P14679
Molecular Weight:: 60392.69 Da

From T3DB