3-(Diphenylmethylene)-1,1-diethyl-2-methylpyrrolidin-1-ium bromide

Introduction

CAS No. :	4630-95-9	MDL No. :	MFCD00865211
Formula :	C22H28BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UCGJZJXOPSNTGZ-UHFFFAOYSA-M
M.W :	386.37	Pubchem ID :	20749
Synonyms :		Chemical Name :	3-(Diphenylmethylene)-1,1-diethyl-2-methylpyrrolidin-1-ium bromide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	114.16
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.6
Log Po/w (XLOGP3) :	6.07
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	5.03
Consensus Log Po/w :	2.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.17
Solubility :	0.000264 mg/ml ; 0.000000683 mol/l
Class :	Poorly soluble
Log S (Ali) :	-5.85
Solubility :	0.000546 mg/ml ; 0.00000141 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.83
Solubility :	0.00000565 mg/ml ; 0.0000000146 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.63

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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