(E)-1-(3-(3,4,5-Trimethoxyphenyl)acryloyl)-5,6-dihydropyridin-2(1H)-one

Introduction

CAS No. :	20069-09-4	MDL No. :	MFCD00075706
Formula :	C17H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VABYUUZNAVQNPG-BQYQJAHWSA-N
M.W :	317.34	Pubchem ID :	637858
Synonyms :	Piplartine;PPLGM	Chemical Name :	(E)-1-(3-(3,4,5-Trimethoxyphenyl)acryloyl)-5,6-dihydropyridin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.47
TPSA :	65.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	2.07
Log Po/w (WLOGP) :	1.55
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.392 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.273 mg/ml ; 0.00086 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.36 mg/ml ; 0.00114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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