(3R,4R)-3,4-Dihydroxydihydrofuran-2(3H)-one

Introduction

CAS No. :	15667-21-7	MDL No. :	MFCD00077763
Formula :	C4H6O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGMJBNSHAZVGMC-PWNYCUMCSA-N
M.W :	118.09	Pubchem ID :	5325915
Synonyms :		Chemical Name :	(3R,4R)-3,4-Dihydroxydihydrofuran-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	22.84
TPSA :	66.76 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) :	-7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.25
Log Po/w (XLOGP3) :	-1.35
Log Po/w (WLOGP) :	-1.73
Log Po/w (MLOGP) :	-1.64
Log Po/w (SILICOS-IT) :	-0.42
Consensus Log Po/w :	-0.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.28
Solubility :	224.0 mg/ml ; 1.9 mol/l
Class :	Highly soluble
Log S (Ali) :	0.45
Solubility :	331.0 mg/ml ; 2.8 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.04
Solubility :	1310.0 mg/ml ; 11.1 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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