3-Bromo-N,N,N-trimethylpropan-1-aminium bromide

Introduction

CAS No. :	3779-42-8	MDL No. :	MFCD00075396
Formula :	C6H15Br2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NNZGNZHUGJAKKT-UHFFFAOYSA-M
M.W :	261.00	Pubchem ID :	151145
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.13
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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.77
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	-1.52
Log Po/w (MLOGP) :	-1.15
Log Po/w (SILICOS-IT) :	0.99
Consensus Log Po/w :	-0.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.461 mg/ml ; 0.00176 mol/l
Class :	Soluble
Log S (Ali) :	-2.01
Solubility :	2.55 mg/ml ; 0.00976 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.179 mg/ml ; 0.000687 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	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