1,1-Di-n-octyl-4,4-bipyridinium Dibromide

Introduction

CAS No. :	36437-30-6	MDL No. :	MFCD00060051
Formula :	C26H42Br2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GVUBEJANEHZYPA-UHFFFAOYSA-L
M.W :	542.43	Pubchem ID :	37451
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.62
Num. rotatable bonds :	15
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	144.21
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) :	-2.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-11.44
Log Po/w (XLOGP3) :	10.31
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	5.34
Log Po/w (SILICOS-IT) :	7.21
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-9.0
Solubility :	0.000000537 mg/ml ; 0.000000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-10.41
Solubility :	0.000000021 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-8.9
Solubility :	0.000000678 mg/ml ; 0.0000000012 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.1

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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