Acetyl-β-methylcholine chloride

Introduction

CAS No. :	62-51-1	MDL No. :	MFCD00011817
Formula :	C8H18ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHPHVAVFUYTVCL-UHFFFAOYSA-M
M.W :	195.69	Pubchem ID :	6114
Synonyms :	Acetyl-β-methylcholine chloride;Acetyl-β-methylcholine (chloride);Roche Brand of Methacholine Chloride;Provokit;Methapharma Brand of Methacholine Chloride;Amechol;Provocholine;Acetyl-beta-methylcholine chloride;Methacholine;Mecholyl chloride	Chemical Name :	Acetyl-β-methylcholine chloride

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.08
TPSA :	26.3 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) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.7
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	-2.35
Log Po/w (MLOGP) :	-2.29
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	-1.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	4.17 mg/ml ; 0.0213 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	5.44 mg/ml ; 0.0278 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.94 mg/ml ; 0.00993 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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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