N-Butyl-N-methylpyrrolidinium bromide

Introduction

CAS No. :	93457-69-3	MDL No. :	MFCD07784439
Formula :	C9H20BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LCZRPQGSMFXSTC-UHFFFAOYSA-M
M.W :	222.17	Pubchem ID :	11009532
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	60.06
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.05
Log Po/w (XLOGP3) :	2.99
Log Po/w (WLOGP) :	-1.35
Log Po/w (MLOGP) :	-1.09
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	0.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.278 mg/ml ; 0.00125 mol/l
Class :	Soluble
Log S (Ali) :	-2.65
Solubility :	0.493 mg/ml ; 0.00222 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.218 mg/ml ; 0.000982 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.18

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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