3-Amino-4-methoxy-4-oxobutanoic acid

Introduction

CAS No. :	65414-77-9	MDL No. :	MFCD00237858
Formula :	C5H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWWBMHIMADRNIK-UHFFFAOYSA-N
M.W :	147.13	Pubchem ID :	274177
Synonyms :		Chemical Name :	3-Amino-4-methoxy-4-oxobutanoic acid

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	31.91
TPSA :	89.62 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) :	-9.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.62
Log Po/w (XLOGP3) :	-3.54
Log Po/w (WLOGP) :	-1.04
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-1.04
Consensus Log Po/w :	-1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.74
Solubility :	8120.0 mg/ml ; 55.2 mol/l
Class :	Highly soluble
Log S (Ali) :	2.24
Solubility :	25600.0 mg/ml ; 174.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.6
Solubility :	580.0 mg/ml ; 3.94 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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