(2S,3R,4R,5R)-4-(((2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)he

Introduction

CAS No. :	81025-04-9	MDL No. :	MFCD00150767
Formula :	C12H26O12	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LXMBXZRLTPSWCR-XBLONOLSSA-N
M.W :	362.33	Pubchem ID :	3067270
Synonyms :	D-Lactitol monohydrate	Chemical Name :	(2S,3R,4R,5R)-4-(((2S,3R,4S,5R,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,5,6-pentaol hydrate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	12.0
Num. H-bond donors :	10.0
Molar Refractivity :	73.36
TPSA :	209.76 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-12.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.86
Log Po/w (XLOGP3) :	-5.68
Log Po/w (WLOGP) :	-5.83
Log Po/w (MLOGP) :	-5.53
Log Po/w (SILICOS-IT) :	-3.59
Consensus Log Po/w :	-3.95

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	2.02
Solubility :	37900.0 mg/ml ; 105.0 mol/l
Class :	Highly soluble
Log S (Ali) :	1.94
Solubility :	31400.0 mg/ml ; 86.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	4.2
Solubility :	5800000.0 mg/ml ; 16000.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.48

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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