3-Chloro-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride(65% in water)

Introduction

CAS No. :	3327-22-8	MDL No. :	MFCD00055655
Formula :	C6H15Cl2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CSPHGSFZFWKVDL-UHFFFAOYSA-M
M.W :	188.10	Pubchem ID :	18732
Synonyms :	(3-Chloro-2-hydroxypropyl)trimethylammonium chloride	Chemical Name :	3-Chloro-2-hydroxy-N,N,N-trimethylpropan-1-aminium chloride(65% in water)

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.14
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.81
Log Po/w (XLOGP3) :	1.05
Log Po/w (WLOGP) :	-2.7
Log Po/w (MLOGP) :	-2.39
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	-1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.47
Solubility :	6.38 mg/ml ; 0.0339 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	16.2 mg/ml ; 0.086 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.98
Solubility :	1.97 mg/ml ; 0.0105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine