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

Introduction

CAS No. :	123367-26-0	MDL No. :	MFCD00115180
Formula :	C10H12N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MZLRFUCMBQWLNV-FNORWQNLSA-N
M.W :	176.22	Pubchem ID :	5369165
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.27
TPSA :	33.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.08

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	4.25 mg/ml ; 0.0241 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	12.7 mg/ml ; 0.0723 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.19 mg/ml ; 0.00675 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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