(E)-1-(6-Methoxynaphthalen-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one

Introduction

CAS No. :	1821143-80-9	MDL No. :	N/A
Formula :	C19H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MPDPEUALCUWORP-RUDMXATFSA-N
M.W :	289.33	Pubchem ID :	13615899
Synonyms :		Chemical Name :	(E)-1-(6-Methoxynaphthalen-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.05
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	88.04
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	3.84
Log Po/w (WLOGP) :	4.03
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	4.49
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.33
Solubility :	0.0136 mg/ml ; 0.0000471 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.36
Solubility :	0.0127 mg/ml ; 0.0000438 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.38
Solubility :	0.000121 mg/ml ; 0.00000042 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.56

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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