Potassium 2,2'-((2-((carboxylatomethyl)(carboxymethyl)amino)ethyl)azanediyl)diacetate dihydrate

Introduction

CAS No. :	65501-24-8	MDL No. :	MFCD00149672
Formula :	C10H17K3N2O10	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MAPFUJCWRWFQIY-UHFFFAOYSA-K
M.W :	442.54	Pubchem ID :	2733162
Synonyms :		Chemical Name :	Potassium 2,2'-((2-((carboxylatomethyl)(carboxymethyl)amino)ethyl)azanediyl)diacetate dihydrate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.6
Num. rotatable bonds :	11
Num. H-bond acceptors :	12.0
Num. H-bond donors :	3.0
Molar Refractivity :	63.33
TPSA :	182.63 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-13.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-27.59
Log Po/w (XLOGP3) :	-6.83
Log Po/w (WLOGP) :	-6.2
Log Po/w (MLOGP) :	-3.3
Log Po/w (SILICOS-IT) :	-2.44
Consensus Log Po/w :	-9.27

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	2.45
Solubility :	123000.0 mg/ml ; 279.0 mol/l
Class :	Highly soluble
Log S (Ali) :	3.7
Solubility :	2220000.0 mg/ml ; 5020.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.53
Solubility :	15000.0 mg/ml ; 33.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.44

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

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