Mono(N,N,N-trimethylbenzenaminium) tribromide

Introduction

CAS No. :	4207-56-1	MDL No. :	MFCD00011789
Formula :	C9H14Br3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PRXNKYBFWAWBNZ-UHFFFAOYSA-N
M.W :	375.93	Pubchem ID :	77880
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.61
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) :	-9.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.8
Log Po/w (XLOGP3) :	-0.69
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	-0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	3.66 mg/ml ; 0.00974 mol/l
Class :	Soluble
Log S (Ali) :	1.16
Solubility :	5490.0 mg/ml ; 14.6 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.58
Solubility :	0.0982 mg/ml ; 0.000261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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