2,2',2''-(Benzene-1,2,3-triyltris(oxy))tris(N,N,N-triethylethanaminium) iodide

Introduction

CAS No. :	65-29-2	MDL No. :
Formula :	C30H60I3N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REEUVFCVXKWOFE-UHFFFAOYSA-K
M.W :	891.53	Pubchem ID :	6172
Synonyms :	Gallamine (iodide)	Chemical Name :	2,2',2''-(Benzene-1,2,3-triyltris(oxy))tris(N,N,N-triethylethanaminium) iodide

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.8
Num. rotatable bonds :	21
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	196.05
TPSA :	27.69 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.45
Log Po/w (XLOGP3) :	7.88
Log Po/w (WLOGP) :	-3.54
Log Po/w (MLOGP) :	-6.33
Log Po/w (SILICOS-IT) :	5.88
Consensus Log Po/w :	-1.31

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-9.06
Solubility :	0.000000777 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.31
Solubility :	0.00000437 mg/ml ; 0.0000000049 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.15
Solubility :	0.0000000063 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.67

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

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