(2R,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxyhexanal hydrochloride

Introduction

CAS No. :	66-84-2	MDL No. :	MFCD00135831
Formula :	C6H14ClNO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QKPLRMLTKYXDST-NSEZLWDYSA-N
M.W :	215.63	Pubchem ID :	2723635
Synonyms :	D-(+)-Glucosamine hydrochloride;Chitosamine hydrochloride;NSC 758;NSC 234443;GlcN;D-(+)-Glucosamine;D-Glucosamine (hydrochloride)	Chemical Name :	(2R,3R,4S,5R)-2-Amino-3,4,5,6-tetrahydroxyhexanal hydrochloride

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	45.48
TPSA :	124.01 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.89
Log Po/w (WLOGP) :	-2.61
Log Po/w (MLOGP) :	-2.56
Log Po/w (SILICOS-IT) :	-1.84
Consensus Log Po/w :	-1.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.97
Solubility :	2030.0 mg/ml ; 9.41 mol/l
Class :	Highly soluble
Log S (Ali) :	0.84
Solubility :	1500.0 mg/ml ; 6.97 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	2.23
Solubility :	36800.0 mg/ml ; 171.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.13

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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