3-Morpholino-1-[4-(2-oxo-1-piperidyl)phenyl]-5,6-dihydropyridin-2(1H)-one

Introduction

CAS No. :	545445-44-1	MDL No. :	MFCD19440881
Formula :	C20H25N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SCVWQFDPLBFZAP-UHFFFAOYSA-N
M.W :	355.43	Pubchem ID :	22352226
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	110.28
TPSA :	53.09 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 :	No
Log Kp (skin permeation) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	1.44
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.341 mg/ml ; 0.000959 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	1.72 mg/ml ; 0.00483 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.52
Solubility :	0.108 mg/ml ; 0.000304 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.44

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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