2-Methacrylamidoacetic acid

Introduction

CAS No. :	23578-45-2	MDL No. :	MFCD00466786
Formula :	C6H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BOURDYMMTZXVRY-UHFFFAOYSA-N
M.W :	143.14	Pubchem ID :	152645
Synonyms :		Chemical Name :	2-Methacrylamidoacetic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	35.26
TPSA :	66.4 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.1
Log Po/w (WLOGP) :	-0.24
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	0.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	42.6 mg/ml ; 0.298 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	12.8 mg/ml ; 0.0893 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	48.7 mg/ml ; 0.34 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.49

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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