1-(6-Methylpyridin-3-yl)-2-(4-(methylsulfonyl)phenyl)ethanone

Introduction

CAS No. :	221615-75-4	MDL No. :	MFCD11110696
Formula :	C15H15NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBFHILNBYXCJKD-UHFFFAOYSA-N
M.W :	289.35	Pubchem ID :	9925991
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.98
TPSA :	72.48 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	3.3
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.341 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-2.91
Solubility :	0.356 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.59
Solubility :	0.000745 mg/ml ; 0.00000258 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.19

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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