N-Methyl-D-glucamine Hydrochloride

Introduction

CAS No. :	35564-86-4	MDL No. :	MFCD00060164
Formula :	C7H18ClNO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PKPZZAVJXDZHDW-LJTMIZJLSA-N
M.W :	231.67	Pubchem ID :	44630381
Synonyms :		Chemical Name :	N-Methyl-D-glucamine Hydrochloride [for Buffer]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	51.34
TPSA :	113.18 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) :	-9.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-2.04
Log Po/w (WLOGP) :	-2.56
Log Po/w (MLOGP) :	-2.08
Log Po/w (SILICOS-IT) :	-1.72
Consensus Log Po/w :	-1.68

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.4
Solubility :	588.0 mg/ml ; 2.54 mol/l
Class :	Highly soluble
Log S (Ali) :	0.19
Solubility :	358.0 mg/ml ; 1.54 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.55
Solubility :	8180.0 mg/ml ; 35.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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