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

Introduction

CAS No. :	492-30-8	MDL No. :	MFCD07369541
Formula :	C6H10O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WJBVKNHJSHYNHO-ZMIZWQJLSA-N
M.W :	162.14	Pubchem ID :	11805069
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	33.65
TPSA :	86.99 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) :	-8.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.31
Log Po/w (XLOGP3) :	-1.22
Log Po/w (WLOGP) :	-1.98
Log Po/w (MLOGP) :	-1.68
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	-1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.01
Solubility :	158.0 mg/ml ; 0.976 mol/l
Class :	Very soluble
Log S (Ali) :	-0.11
Solubility :	125.0 mg/ml ; 0.773 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.8
Solubility :	1020.0 mg/ml ; 6.27 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

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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