2,2'-Azanediyldiacetic acid

Introduction

CAS No. :	142-73-4	MDL No. :	MFCD00004280
Formula :	C4H7NO4	Boiling Point :	-
Linear Structure Formula :	NH(CH2C(O)OH)2	InChI Key :	NBZBKCUXIYYUSX-UHFFFAOYSA-N
M.W :	133.10	Pubchem ID :	8897
Synonyms :	Iminodiacetic acid	Chemical Name :	2,2'-Azanediyldiacetic acid

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	27.69
TPSA :	86.63 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) :	-9.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.26
Log Po/w (XLOGP3) :	-3.29
Log Po/w (WLOGP) :	-1.25
Log Po/w (MLOGP) :	-3.59
Log Po/w (SILICOS-IT) :	-1.25
Consensus Log Po/w :	-1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	1.67
Solubility :	6250.0 mg/ml ; 46.9 mol/l
Class :	Highly soluble
Log S (Ali) :	2.04
Solubility :	14700.0 mg/ml ; 111.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.55
Solubility :	467.0 mg/ml ; 3.51 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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