H-D-Glu(OMe)-OMe.HCl

Introduction

CAS No. :	27025-25-8	MDL No. :	MFCD00235872
Formula :	C7H14ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MFUPLHQOVIUESQ-NUBCRITNSA-N
M.W :	211.64	Pubchem ID :	12917567
Synonyms :	Glutamic acid, dimethyl ester, hydrochloride, D-;Dimethyl D-glutamate hydrochloride	Chemical Name :	H-D-Glu(OMe)-OMe.HCl

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.71
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.01
TPSA :	78.62 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.22
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	-0.15
Consensus Log Po/w :	0.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.89
Solubility :	27.0 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (Ali) :	-1.43
Solubility :	7.85 mg/ml ; 0.0371 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.53
Solubility :	62.6 mg/ml ; 0.296 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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