N,N,N,N-Tetrabutylammonium tribromide

Introduction

CAS No. :	38932-80-8	MDL No. :	MFCD00012110
Formula :	C16H36Br3N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XXSLZJZUSYNITM-UHFFFAOYSA-N
M.W :	482.18	Pubchem ID :	2723680
Synonyms :

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 :	108.18
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.56
Log Po/w (XLOGP3) :	3.56
Log Po/w (WLOGP) :	3.7
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	2.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0253 mg/ml ; 0.0000524 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.25
Solubility :	0.274 mg/ml ; 0.000568 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.35
Solubility :	0.000216 mg/ml ; 0.000000449 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.59

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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