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

Introduction

CAS No. :	53940-12-8	MDL No. :	MFCD00223896
Formula :	C14H11NO	Boiling Point :	No data available
Linear Structure Formula :	C6H5C2H2COC5H4N	InChI Key :	UYYLCENCUQKANA-MDZDMXLPSA-N
M.W :	209.24	Pubchem ID :	5354119
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.04
TPSA :	29.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.95
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.35
Solubility :	0.0929 mg/ml ; 0.000444 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.12 mg/ml ; 0.000573 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00542 mg/ml ; 0.0000259 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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

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