1-(p-Tolyl)ethanone

Introduction

CAS No. :	122-00-9	MDL No. :	MFCD00008751
Formula :	C9H10O	Boiling Point :	-
Linear Structure Formula :	(CH3)C6H4COCH3	InChI Key :	GNKZMNRKLCTJAY-UHFFFAOYSA-N
M.W :	134.18	Pubchem ID :	8500
Synonyms :		Chemical Name :	1-(p-Tolyl)ethanone

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.6
TPSA :	17.07 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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.2
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.569 mg/ml ; 0.00424 mol/l
Class :	Soluble
Log S (Ali) :	-2.09
Solubility :	1.09 mg/ml ; 0.00815 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.11 mg/ml ; 0.000818 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H227-H302	Packing Group:	N/A
GHS Pictogram:

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