3-(2-Cyclopentyl-2-hydroxy-2-phenylacetoxy)-1,1-dimethylpyrrolidin-1-ium bromide

Introduction

CAS No. :	596-51-0	MDL No. :
Formula :	C19H28BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	398.33	Pubchem ID :	-
Synonyms :	Glycopyrronium bromide;Glycopyrrolate bromide;NVA 237;Asecryl;NSC 251252;NSC 251251;NSC 250836;AHR 504;Gastrodyn;Robinul	Chemical Name :	3-(2-Cyclopentyl-2-hydroxy-2-phenylacetoxy)-1,1-dimethylpyrrolidin-1-ium bromide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.63
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.99
TPSA :	46.53 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.99
Log Po/w (XLOGP3) :	4.03
Log Po/w (WLOGP) :	-1.03
Log Po/w (MLOGP) :	-0.86
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00788 mg/ml ; 0.0000198 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.00776 mg/ml ; 0.0000195 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.0156 mg/ml ; 0.0000393 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.76

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine