Tetrabutylammonium iodide

Introduction

CAS No. :	311-28-4	MDL No. :	MFCD00011636
Formula :	C16H36IN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPKBAXPHAYBPRL-UHFFFAOYSA-M
M.W :	369.37	Pubchem ID :	67553
Synonyms :	Tetra-n-butylammonium iodide;TBAI

Physicochemical Properties

Num. heavy atoms :	18
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 :	95.42
TPSA :	0.0 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.51
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	2.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.9 mg/ml ; 0.00514 mol/l
Class :	Soluble
Log S (Ali) :	-1.12
Solubility :	28.1 mg/ml ; 0.0762 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-6.35
Solubility :	0.000166 mg/ml ; 0.000000449 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.97

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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