(2R,3S,4R)-2-(Hydroxymethyl)-5-methoxytetrahydrofuran-3,4-diol(α and β mixture)

Introduction

CAS No. :	13039-63-9	MDL No. :	MFCD23704944
Formula :	C6H12O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NALRCAPFICWVAQ-JDJSBBGDSA-N
M.W :	164.16	Pubchem ID :	11789546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	34.5
TPSA :	79.15 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) :	-8.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	-2.03
Log Po/w (WLOGP) :	-1.93
Log Po/w (MLOGP) :	-1.94
Log Po/w (SILICOS-IT) :	-1.23
Consensus Log Po/w :	-1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.55
Solubility :	587.0 mg/ml ; 3.57 mol/l
Class :	Highly soluble
Log S (Ali) :	0.89
Solubility :	1280.0 mg/ml ; 7.82 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.39
Solubility :	4070.0 mg/ml ; 24.8 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.95

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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