(R)-5-((S)-1,2-Dihydroxyethyl)-4-ethoxy-3-hydroxyfuran-2(5H)-one

Introduction

CAS No. :	86404-04-8	MDL No. :	MFCD09261382
Formula :	C8H12O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZGSCRDSBTNQPMS-UJURSFKZSA-N
M.W :	204.17	Pubchem ID :	150736
Synonyms :	3-EtAA;3-O-Ethylascorbic Acid	Chemical Name :	(R)-5-((S)-1,2-Dihydroxyethyl)-4-ethoxy-3-hydroxyfuran-2(5H)-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.62
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	44.25
TPSA :	96.22 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) :	-8.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	-1.5
Log Po/w (WLOGP) :	-0.93
Log Po/w (MLOGP) :	-1.91
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	-0.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	0.1
Solubility :	259.0 mg/ml ; 1.27 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.02
Solubility :	197.0 mg/ml ; 0.965 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.38
Solubility :	484.0 mg/ml ; 2.37 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.83

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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