2-(Acetylthio)-N,N,N-trimethylethan-1-aminium iodide

Introduction

CAS No. :	1866-15-5	MDL No. :	MFCD00011819
Formula :	C7H16INOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NTBLZMAMTZXLBP-UHFFFAOYSA-M
M.W :	289.18	Pubchem ID :	74629
Synonyms :	S-Acetylthiocholine iodide;ATCh iodide;ATCh;ASCh;Acetylthiocholine (iodide)	Chemical Name :	2-(Acetylthio)-N,N,N-trimethylethan-1-aminium iodide

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.95
TPSA :	42.37 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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.83
Log Po/w (XLOGP3) :	1.57
Log Po/w (WLOGP) :	-2.02
Log Po/w (MLOGP) :	-2.22
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	-0.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	1.27 mg/ml ; 0.00439 mol/l
Class :	Soluble
Log S (Ali) :	-2.07
Solubility :	2.46 mg/ml ; 0.00851 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.34
Solubility :	1.31 mg/ml ; 0.00454 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P280-P337+P313-P305+P351+P338-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P405	UN#:	2811
Hazard Statements:	H301+H311-H315-H319	Packing Group:	Ⅲ
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