1-(4-(Pyridin-3-yl)phenyl)ethanone

Introduction

CAS No. :	90395-45-2	MDL No. :	MFCD08276465
Formula :	C13H11NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YDAFIGBEEBFUKV-UHFFFAOYSA-N
M.W :	197.23	Pubchem ID :	13160545
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.87
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	2.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.88
Solubility :	0.258 mg/ml ; 0.00131 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.747 mg/ml ; 0.00379 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.88
Solubility :	0.00259 mg/ml ; 0.0000131 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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