2-(3,4-Dihydroxyphenyl)ethanol

Introduction

CAS No. :	10597-60-1	MDL No. :	MFCD01320529
Formula :	C8H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JUUBCHWRXWPFFH-UHFFFAOYSA-N
M.W :	154.16	Pubchem ID :	82755
Synonyms :	DOPET;3,4-Dihydroxyphenethyl alcohol;3Hydroxytyrosol3 4dihydroxyphenylethanol (DOPET)Dihydroxyphenylethanol 2(34Dihydroxyphenyl)ethanol (DHPE)34dihydroxyphenolethanol (34DHPEA);Ba2774;3,4-Dihydroxyphenyl ethanol;3-Hydroxytyrosol	Chemical Name :	2-(3,4-Dihydroxyphenyl)ethanol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	41.42
TPSA :	60.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	-0.72
Log Po/w (WLOGP) :	0.63
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.61
Solubility :	37.5 mg/ml ; 0.243 mol/l
Class :	Very soluble
Log S (Ali) :	-0.08
Solubility :	129.0 mg/ml ; 0.835 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.47
Solubility :	5.27 mg/ml ; 0.0342 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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