18464-25-0 N1,N5-Didodecyl-N1,N1,N5,N5-tetramethylpentane-1,5-diaminium bromide

Introduction

CAS No. :	18464-25-0	MDL No. :	MFCD28134479
Formula :	C33H72Br2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBKKEPDHDRCIOA-UHFFFAOYSA-L
M.W :	656.75	Pubchem ID :	86346251
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	28
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	183.35
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	0.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-8.82
Log Po/w (XLOGP3) :	14.51
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	0.27
Log Po/w (SILICOS-IT) :	10.71
Consensus Log Po/w :	4.17

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-11.21
Solubility :	0.0000000041 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-14.61
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-13.07
Solubility :	0.0000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.54

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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