N-butyl-N-methyl-piperidinium bromide

Introduction

CAS No. :	94280-72-5	MDL No. :	MFCD11870112
Formula :	C10H22BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WYABBCZMFVULEF-UHFFFAOYSA-M
M.W :	236.19	Pubchem ID :	19838382
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.86
TPSA :	0.0 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) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.19
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	-0.96
Log Po/w (MLOGP) :	-0.8
Log Po/w (SILICOS-IT) :	2.35
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.22
Solubility :	0.143 mg/ml ; 0.000607 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.222 mg/ml ; 0.000939 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.3
Solubility :	0.119 mg/ml ; 0.000504 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.33

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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