2,2-((2-((Carboxymethyl)(2-hydroxyethyl)amino)ethyl)azanediyl)diacetic acid

Introduction

CAS No. :	150-39-0	MDL No. :	MFCD00004294
Formula :	C10H18N2O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	URDCARMUOSMFFI-UHFFFAOYSA-N
M.W :	278.26	Pubchem ID :	8773
Synonyms :		Chemical Name :	2,2-((2-((Carboxymethyl)(2-hydroxyethyl)amino)ethyl)azanediyl)diacetic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	11
Num. H-bond acceptors :	9.0
Num. H-bond donors :	4.0
Molar Refractivity :	62.45
TPSA :	138.61 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-12.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.46
Log Po/w (XLOGP3) :	-6.16
Log Po/w (WLOGP) :	-2.16
Log Po/w (MLOGP) :	-1.74
Log Po/w (SILICOS-IT) :	-2.06
Consensus Log Po/w :	-2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	3.04
Solubility :	306000.0 mg/ml ; 1100.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.93
Solubility :	2370000.0 mg/ml ; 8520.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.07
Solubility :	3250.0 mg/ml ; 11.7 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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