2-((2-Aminoethyl)amino)acetic acid

Introduction

CAS No. :	24123-14-6	MDL No. :	MFCD00144824
Formula :	C4H10N2O2	Boiling Point :	-
Linear Structure Formula :	H2NC2H4NHCH2CO2H	InChI Key :	PIINGYXNCHTJTF-UHFFFAOYSA-N
M.W :	118.13	Pubchem ID :	428913
Synonyms :		Chemical Name :	2-((2-Aminoethyl)amino)acetic acid

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	28.62
TPSA :	75.35 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) :	-9.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.48
Log Po/w (XLOGP3) :	-3.83
Log Po/w (WLOGP) :	-1.38
Log Po/w (MLOGP) :	-3.46
Log Po/w (SILICOS-IT) :	-1.19
Consensus Log Po/w :	-1.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.1
Solubility :	15000.0 mg/ml ; 127.0 mol/l
Class :	Highly soluble
Log S (Ali) :	2.84
Solubility :	81900.0 mg/ml ; 693.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.11
Solubility :	91.9 mg/ml ; 0.778 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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