(2R,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro

Introduction

CAS No. :	528-50-7	MDL No. :	MFCD00136034
Formula :	C12H22O11	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	342.30	Pubchem ID :	-
Synonyms :	Cellobiose 90;D-Cellobiose;528-50-7;beta-Cellobiose;cellobiose	Chemical Name :	(2R,3R,4R,5R)-2,3,5,6-Tetrahydroxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)hexanal

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.92
Num. rotatable bonds :	8
Num. H-bond acceptors :	11.0
Num. H-bond donors :	8.0
Molar Refractivity :	69.35
TPSA :	197.37 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) :	-11.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.41
Log Po/w (XLOGP3) :	-5.02
Log Po/w (WLOGP) :	-5.55
Log Po/w (MLOGP) :	-4.92
Log Po/w (SILICOS-IT) :	-3.29
Consensus Log Po/w :	-3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.73
Solubility :	18300.0 mg/ml ; 53.5 mol/l
Class :	Highly soluble
Log S (Ali) :	1.51
Solubility :	11200.0 mg/ml ; 32.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	4.08
Solubility :	4150000.0 mg/ml ; 12100.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.17

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H315	Packing Group:	N/A
GHS Pictogram:

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