1-Ethyl-1-methylpyrrolidin-1-ium bromide

Introduction

CAS No. :	69227-51-6	MDL No. :	MFCD03095384
Formula :	C7H16BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KHJQQUGSPDBDRM-UHFFFAOYSA-M
M.W :	194.11	Pubchem ID :	112264
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.44
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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.53
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	-2.13
Log Po/w (MLOGP) :	-1.7
Log Po/w (SILICOS-IT) :	1.4
Consensus Log Po/w :	-0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.3
Solubility :	0.972 mg/ml ; 0.00501 mol/l
Class :	Soluble
Log S (Ali) :	-1.73
Solubility :	3.61 mg/ml ; 0.0186 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.32 mg/ml ; 0.00682 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P202-P201-P280-P308+P313-P405	UN#:
Hazard Statements:	H341	Packing Group:
GHS Pictogram:

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