2-((1-Benzylpiperidin-4-yl)methyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

Introduction

CAS No. :	120014-06-4	MDL No. :
Formula :	C24H29NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ADEBPBSSDYVVLD-UHFFFAOYSA-N
M.W :	379.49	Pubchem ID :	3152
Synonyms :	E2020 free base;Aricept;HSDB 7743;Donepezilo	Chemical Name :	2-((1-Benzylpiperidin-4-yl)methyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	115.31
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.92
Log Po/w (XLOGP3) :	4.28
Log Po/w (WLOGP) :	3.83
Log Po/w (MLOGP) :	3.06
Log Po/w (SILICOS-IT) :	4.91
Consensus Log Po/w :	4.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00587 mg/ml ; 0.0000155 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.81
Solubility :	0.00592 mg/ml ; 0.0000156 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.9
Solubility :	0.0000478 mg/ml ; 0.000000126 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.62

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