2-hydroxy-N,N,N-trimethylethanaminium chloride

Introduction

CAS No. :	67-48-1	MDL No. :	MFCD00011721
Formula :	C5H14ClNO	Boiling Point :	-
Linear Structure Formula :	[(CH3)3NC2H4OH]Cl	InChI Key :	SGMZJAMFUVOLNK-UHFFFAOYSA-M
M.W :	139.62	Pubchem ID :	6209
Synonyms :	Choline (chloride);Hepacholine	Chemical Name :	2-hydroxy-N,N,N-trimethylethanaminium chloride

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.54
TPSA :	20.23 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-5.21
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	-3.31
Log Po/w (MLOGP) :	-3.08
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	-2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.83
Solubility :	20.9 mg/ml ; 0.149 mol/l
Class :	Very soluble
Log S (Ali) :	-0.39
Solubility :	56.7 mg/ml ; 0.406 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	7.69 mg/ml ; 0.0551 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:	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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