1,1'-Diheptyl-[4,4'-bipyridine]-1,1'-diium bromide

Introduction

CAS No. :	6159-05-3	MDL No. :	MFCD00011997
Formula :	C24H38Br2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRXAJMCFEOESJO-UHFFFAOYSA-L
M.W :	514.38	Pubchem ID :	80262
Synonyms :	Diheptylviologen dibromide	Chemical Name :	1,1'-Diheptyl-[4,4'-bipyridine]-1,1'-diium bromide

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.58
Num. rotatable bonds :	13
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	134.6
TPSA :	7.76 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) :	-2.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.34
Log Po/w (XLOGP3) :	9.23
Log Po/w (WLOGP) :	-0.12
Log Po/w (MLOGP) :	4.95
Log Po/w (SILICOS-IT) :	6.38
Consensus Log Po/w :	1.82

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-8.3
Solubility :	0.00000256 mg/ml ; 0.000000005 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.29
Solubility :	0.000000263 mg/ml ; 0.0000000005 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.11
Solubility :	0.00000396 mg/ml ; 0.0000000077 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.86

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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