3-(Pyridin-3-yl)-1-(pyridin-4-yl)prop-2-en-1-one

Introduction

CAS No. :	13309-08-5	MDL No. :	MFCD00224002
Formula :	C13H10N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UOWGYMNWMDNSTL-ONEGZZNKSA-N
M.W :	210.23	Pubchem ID :	5720233
Synonyms :		Chemical Name :	3-(Pyridin-3-yl)-1-(pyridin-4-yl)prop-2-en-1-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.84
TPSA :	42.85 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) :	-6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.72
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.48
Solubility :	0.701 mg/ml ; 0.00333 mol/l
Class :	Soluble
Log S (Ali) :	-2.06
Solubility :	1.83 mg/ml ; 0.00872 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.21
Solubility :	0.0128 mg/ml ; 0.0000611 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

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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