Tetrabutylammonium Triiodide

Introduction

CAS No. :	13311-45-0	MDL No. :	MFCD00059123
Formula :	C16H36I3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SBSSZSCMFDYICE-UHFFFAOYSA-N
M.W :	623.18	Pubchem ID :	16218639
Synonyms :		Chemical Name :	Tetrabutylammonium Triiodide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	12
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	123.46
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	3.36

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.00705 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble
Log S (Ali) :	-2.9
Solubility :	0.779 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.35
Solubility :	0.00028 mg/ml ; 0.000000449 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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