2-Aminobutanedioic acid

Introduction

CAS No. :	617-45-8	MDL No. :	MFCD00063083
Formula :	C4H7NO4	Boiling Point :	-
Linear Structure Formula :	HOOCCH2CH(NH3)COO	InChI Key :	CKLJMWTZIZZHCS-UHFFFAOYSA-N
M.W :	133.10	Pubchem ID :	424
Synonyms :		Chemical Name :	2-Aminobutanedioic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	27.59
TPSA :	100.62 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) :	-9.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.14
Log Po/w (XLOGP3) :	-3.89
Log Po/w (WLOGP) :	-1.13
Log Po/w (MLOGP) :	-3.59
Log Po/w (SILICOS-IT) :	-1.49
Consensus Log Po/w :	-2.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	1.98
Solubility :	12800.0 mg/ml ; 96.3 mol/l
Class :	Highly soluble
Log S (Ali) :	2.37
Solubility :	31400.0 mg/ml ; 236.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.31
Solubility :	2730.0 mg/ml ; 20.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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