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

Introduction

CAS No. :	120011-70-3	MDL No. :	MFCD00881312
Formula :	C24H30ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	415.95	Pubchem ID :	-
Synonyms :	E2020;Donepezil HCl	Chemical Name :	2-((1-Benzylpiperidin-4-yl)methyl)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	29
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 :	122.27
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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.08
Log Po/w (WLOGP) :	4.63
Log Po/w (MLOGP) :	3.27
Log Po/w (SILICOS-IT) :	4.91
Consensus Log Po/w :	3.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.53
Solubility :	0.00123 mg/ml ; 0.00000295 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.64
Solubility :	0.00096 mg/ml ; 0.00000231 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.9
Solubility :	0.0000524 mg/ml ; 0.000000126 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.7

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

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