1-Butyl-1-methylpyrrolidin-1-ium chloride

Introduction

CAS No. :	479500-35-1	MDL No. :	MFCD08458922
Formula :	C9H20ClN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BOOXKGZZTBKJFE-UHFFFAOYSA-M
M.W :	177.71	Pubchem ID :	11769095
Synonyms :		Chemical Name :	1-Butyl-1-methylpyrrolidin-1-ium chloride

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 :	56.98
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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.41
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	-1.35
Log Po/w (MLOGP) :	-1.24
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.536 mg/ml ; 0.00302 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.592 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.174 mg/ml ; 0.000982 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.08

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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