(3S,4R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one

Introduction

CAS No. :	15384-34-6	MDL No. :	MFCD00270021
Formula :	C5H8O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUOKHACJLGPRHD-UZBSEBFBSA-N
M.W :	148.11	Pubchem ID :	11829598
Synonyms :		Chemical Name :	(3S,4R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	28.81
TPSA :	86.99 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-8.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.17
Log Po/w (XLOGP3) :	-1.41
Log Po/w (WLOGP) :	-2.37
Log Po/w (MLOGP) :	-2.06
Log Po/w (SILICOS-IT) :	-1.07
Consensus Log Po/w :	-1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.2
Solubility :	233.0 mg/ml ; 1.57 mol/l
Class :	Highly soluble
Log S (Ali) :	0.09
Solubility :	180.0 mg/ml ; 1.22 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.41
Solubility :	3830.0 mg/ml ; 25.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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