Choline Iodide

Introduction

CAS No. :	17773-10-3	MDL No. :	MFCD00011900
Formula :	C5H14INO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FNPBHXSBDADRBT-UHFFFAOYSA-M
M.W :	231.08	Pubchem ID :	87300
Synonyms :		Chemical Name :	Choline Iodide

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 :	43.71
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) :	-7.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.46
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	-3.31
Log Po/w (MLOGP) :	-2.73
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	-1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	8.58 mg/ml ; 0.0371 mol/l
Class :	Very soluble
Log S (Ali) :	-0.45
Solubility :	81.4 mg/ml ; 0.352 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.26
Solubility :	12.7 mg/ml ; 0.0551 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.04

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

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