1-Dodecylpyridin-1-ium bromide

Introduction

CAS No. :	104-73-4	MDL No. :	MFCD00031925
Formula :	C17H30BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PNXWPUCNFMVBBK-UHFFFAOYSA-M
M.W :	328.33	Pubchem ID :	66917
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.71
Num. rotatable bonds :	11
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.84
TPSA :	3.88 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) :	-7.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.06
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	4.31
Log Po/w (SILICOS-IT) :	5.02
Consensus Log Po/w :	1.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.66
Solubility :	7.17 mg/ml ; 0.0219 mol/l
Class :	Very soluble
Log S (Ali) :	-0.09
Solubility :	267.0 mg/ml ; 0.814 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-6.05
Solubility :	0.000294 mg/ml ; 0.000000895 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.95

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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