13515-93-0|Methyl N-methylglycinate hydrochloride

Introduction

CAS No. :	13515-93-0	MDL No. :	MFCD00038876
Formula :	C4H10ClNO2	Boiling Point :	-
Linear Structure Formula :	CH3NHCH2CO2CH3·HCl	InChI Key :	HQZMRJBVCVYVQA-UHFFFAOYSA-N
M.W :	139.58	Pubchem ID :	83544
Synonyms :		Chemical Name :	Methyl N-methylglycinate hydrochloride

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	32.39
TPSA :	38.33 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.52
Log Po/w (WLOGP) :	0.18
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	-0.35
Consensus Log Po/w :	0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.84
Solubility :	20.4 mg/ml ; 0.146 mol/l
Class :	Very soluble
Log S (Ali) :	-0.9
Solubility :	17.7 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	26.2 mg/ml ; 0.188 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.03

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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