6363-53-7 (2R,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)

Introduction

CAS No. :	6363-53-7	MDL No. :	MFCD00149343
Formula :	C12H24O12	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBDJFVFTHLOSDW-DNDLZOGFSA-N
M.W :	360.31	Pubchem ID :	23615261
Synonyms :	Maltose (hydrate);Malt Sugar;D-(+)-Maltose monohydrate;beta-Maltose monohydrate;D-(+)-Maltose;D-Maltose;Beta-Maltose;Maltobiose	Chemical Name :	(2R,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal hydrate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	8
Num. H-bond acceptors :	12.0
Num. H-bond donors :	9.0
Molar Refractivity :	72.4
TPSA :	206.6 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) :	-12.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.53
Log Po/w (XLOGP3) :	-5.5
Log Po/w (WLOGP) :	-5.62
Log Po/w (MLOGP) :	-5.67
Log Po/w (SILICOS-IT) :	-3.29
Consensus Log Po/w :	-4.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.92
Solubility :	29900.0 mg/ml ; 83.0 mol/l
Class :	Highly soluble
Log S (Ali) :	1.82
Solubility :	23700.0 mg/ml ; 65.7 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	4.08
Solubility :	4370000.0 mg/ml ; 12100.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.28

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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