Diethyl 2,2'-azanediyldiacetate

Introduction

CAS No. :	6290-05-7	MDL No. :	MFCD00041925
Formula :	C8H15NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJDNMOCAQVXVKY-UHFFFAOYSA-N
M.W :	189.21	Pubchem ID :	80502
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.94
TPSA :	64.63 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	-0.3
Log Po/w (MLOGP) :	0.1
Log Po/w (SILICOS-IT) :	0.48
Consensus Log Po/w :	0.65

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.72
Solubility :	36.2 mg/ml ; 0.191 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	9.65 mg/ml ; 0.051 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.71
Solubility :	3.72 mg/ml ; 0.0197 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.73

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

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