Methyl 2-(2-aminoacetamido)acetate hydrochloride

Introduction

CAS No. :	2776-60-5	MDL No. :	MFCD00039056
Formula :	C5H11ClN2O3	Boiling Point :	No data available
Linear Structure Formula :	NH2CH2CONHCH2CO2CH3·HCl	InChI Key :	RZOAGVGJBLVHIZ-UHFFFAOYSA-N
M.W :	182.61	Pubchem ID :	13029724
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.11
TPSA :	81.42 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) :	-7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	-0.96
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	-1.04
Consensus Log Po/w :	-0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	20.4 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (Ali) :	-1.77
Solubility :	3.1 mg/ml ; 0.017 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	75.1 mg/ml ; 0.411 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.47

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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