(E)-N-(4-(1-Benzoylpiperidin-4-yl)butyl)-3-(pyridin-3-yl)acrylamide

Introduction

CAS No. :	658084-64-1	MDL No. :	MFCD10565943
Formula :	C24H29N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPBNHDGDUADAGP-VAWYXSNFSA-N
M.W :	391.51	Pubchem ID :	6914657
Synonyms :	APO866;FK866;K 22.175;Daporinad	Chemical Name :	(E)-N-(4-(1-Benzoylpiperidin-4-yl)butyl)-3-(pyridin-3-yl)acrylamide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.38
Num. rotatable bonds :	10
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	119.81
TPSA :	62.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.53
Log Po/w (XLOGP3) :	3.71
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	4.28
Consensus Log Po/w :	3.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.25
Solubility :	0.022 mg/ml ; 0.0000561 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.71
Solubility :	0.00764 mg/ml ; 0.0000195 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.62
Solubility :	0.0000933 mg/ml ; 0.000000238 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.48

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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