Benzyltriethylammonium bromide

Introduction

CAS No. :	5197-95-5	MDL No. :	MFCD00011822
Formula :	C13H22BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CHQVQXZFZHACQQ-UHFFFAOYSA-M
M.W :	272.22	Pubchem ID :	165294
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	71.55
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) :	-8.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.69
Log Po/w (XLOGP3) :	-0.9
Log Po/w (WLOGP) :	-0.08
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	2.87
Consensus Log Po/w :	0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.93
Solubility :	32.2 mg/ml ; 0.118 mol/l
Class :	Very soluble
Log S (Ali) :	1.38
Solubility :	6570.0 mg/ml ; 24.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-5.24
Solubility :	0.00158 mg/ml ; 0.00000581 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.11

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine