2-(Pyridin-4-yl)-1-(p-tolyl)ethanone

Introduction

CAS No. :	100866-13-5	MDL No. :	MFCD04114381
Formula :	C14H13NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XUCKHEMSKSGZAI-UHFFFAOYSA-N
M.W :	211.26	Pubchem ID :	11367827
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.88
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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.94
Log Po/w (SILICOS-IT) :	3.71
Consensus Log Po/w :	2.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.08
Solubility :	0.175 mg/ml ; 0.000828 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.355 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00109 mg/ml ; 0.00000514 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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