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

Introduction

CAS No. :	585-88-6	MDL No. :	MFCD00006600
Formula :	C12H24O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQHSOMBJVWLPSR-WUJBLJFYSA-N
M.W :	344.31	Pubchem ID :	493591
Synonyms :	Maltisorb;4-O-α-glucopyranosyl-D-sorbitol	Chemical Name :	(2S,3R,4R,5R)-4-(((2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexane-1,2,3,5,6-pentaol

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	8
Num. H-bond acceptors :	11.0
Num. H-bond donors :	9.0
Molar Refractivity :	70.31
TPSA :	200.53 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) :	-12.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.39
Log Po/w (XLOGP3) :	-5.21
Log Po/w (WLOGP) :	-5.76
Log Po/w (MLOGP) :	-4.77
Log Po/w (SILICOS-IT) :	-3.59
Consensus Log Po/w :	-3.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.84
Solubility :	23600.0 mg/ml ; 68.5 mol/l
Class :	Highly soluble
Log S (Ali) :	1.64
Solubility :	15200.0 mg/ml ; 44.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	4.2
Solubility :	5510000.0 mg/ml ; 16000.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.37

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

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