2-(4-Hydroxyphenyl)ethan-1-ol

General Information

Chemical name	2-(4-Hydroxyphenyl)ethan-1-ol
CAS number	501-94-0
COE number	10226
Flavouring type	substances
FL No.	02.166
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	10393
IUPAC Name	4-(2-hydroxyethyl)phenol
InChI	InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
InChI Key	YCCILVSKPBXVIP-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1CCO)O
Molecular Formula	C8H10O2
Wikipedia	tyrosol

From Pubchem

Property Name	Property Value
Molecular Weight	138.166
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	85.3
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 D A S g m A I w B o A A A g C A A i B C A A A C A A A g I A A I i A A G C I g I N i K C E R K A c A A k w B E I m A e A w K A O I A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	40.5
Monoisotopic Mass	138.068
Exact Mass	138.068
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.5927
Human Intestinal Absorption	HIA+	0.9892
Caco-2 Permeability	Caco2+	0.7927
P-glycoprotein Substrate	Non-substrate	0.7249
P-glycoprotein Inhibitor	Non-inhibitor	0.9390
P-glycoprotein Inhibitor	Non-inhibitor	0.9171
Renal Organic Cation Transporter	Non-inhibitor	0.8072
Distribution
Subcellular localization	Mitochondria	0.8159
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8144
CYP450 2D6 Substrate	Non-substrate	0.8341
CYP450 3A4 Substrate	Non-substrate	0.7103
CYP450 1A2 Inhibitor	Non-inhibitor	0.6936
CYP450 2C9 Inhibitor	Non-inhibitor	0.9230
CYP450 2D6 Inhibitor	Non-inhibitor	0.9611
CYP450 2C19 Inhibitor	Non-inhibitor	0.7809
CYP450 3A4 Inhibitor	Non-inhibitor	0.8562
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7954
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6835
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9004
AMES Toxicity	Non AMES toxic	0.9138
Carcinogens	Non-carcinogens	0.8300
Fish Toxicity	Low FHMT	0.8638
Tetrahymena Pyriformis Toxicity	Low TPT	0.9429
Honey Bee Toxicity	High HBT	0.7161
Biodegradation	Ready biodegradable	0.9175
Acute Oral Toxicity	III	0.6551
Carcinogenicity (Three-class)	Non-required	0.6845

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-0.2285	LogS
Caco-2 Permeability	1.4216	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0065	LD50, mol/kg
Fish Toxicity	2.3571	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.9552	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	Tyrosols and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Tyrosols
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids Primary alcohols Hydrocarbon derivatives Benzene and substituted derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Tyrosol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - 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 tyrosols. These are organic aromatic compounds containing a phenethyl alcohol moiety that carries a hydroxyl group at the 4-position of the benzene group.

From ClassyFire