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

Introduction

CAS No. :	1866-16-6	MDL No. :	MFCD00011845
Formula :	C9H20INOS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEQAAFZDJROSBF-UHFFFAOYSA-M
M.W :	317.23	Pubchem ID :	74630
Synonyms :	S-Butyrylthiocholine iodide	Chemical Name :	2-(Butyrylthio)-N,N,N-trimethylethan-1-aminium iodide

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.56
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) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.26
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	-1.24
Log Po/w (MLOGP) :	-1.62
Log Po/w (SILICOS-IT) :	1.43
Consensus Log Po/w :	0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.379 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.371 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.17
Solubility :	0.217 mg/ml ; 0.000684 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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