Tetramethylammonium acetate xhydrate

Introduction

CAS No. :	1266615-86-4	MDL No. :	MFCD03066126
Formula :	C6H17NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CWLWVEZPAROZNJ-UHFFFAOYSA-M
M.W :	151.20	Pubchem ID :	70699468
Synonyms :		Chemical Name :	Tetramethylammonium acetate xhydrate

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.32
TPSA :	49.36 Ų

Pharmacokinetics

GI absorption :	High
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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.72
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	-0.99
Log Po/w (MLOGP) :	-4.14
Log Po/w (SILICOS-IT) :	-0.51
Consensus Log Po/w :	-1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.53
Solubility :	45.1 mg/ml ; 0.298 mol/l
Class :	Very soluble
Log S (Ali) :	-0.17
Solubility :	102.0 mg/ml ; 0.672 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	6.75 mg/ml ; 0.0447 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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