1,1'-(((Ethane-1,2-diylbis(oxy))bis(4,1-phenylene))bis(methylene))bis(4-(dimethylamino)pyridin-1-ium

Introduction

CAS No. :	1839150-63-8	MDL No. :	MFCD32689452
Formula :	C30H36Br2N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCXVGPSPZQBBDM-UHFFFAOYSA-L
M.W :	644.44	Pubchem ID :	90467110
Synonyms :		Chemical Name :	1,1'-(((Ethane-1,2-diylbis(oxy))bis(4,1-phenylene))bis(methylene))bis(4-(dimethylamino)pyridin-1-ium) bromide

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.27
Num. rotatable bonds :	11
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	166.18
TPSA :	32.7 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) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-10.15
Log Po/w (XLOGP3) :	7.06
Log Po/w (WLOGP) :	-2.04
Log Po/w (MLOGP) :	3.35
Log Po/w (SILICOS-IT) :	3.89
Consensus Log Po/w :	0.42

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-8.02
Solubility :	0.00000609 mg/ml ; 0.0000000094 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.56
Solubility :	0.0000176 mg/ml ; 0.0000000273 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.72
Solubility :	0.00000123 mg/ml ; 0.0000000019 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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