1-(3-Benzoylphenyl)ethanone

Introduction

CAS No. :	66067-44-5	MDL No. :	MFCD01662280
Formula :	C15H12O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPNGALBGZJBTRY-UHFFFAOYSA-N
M.W :	224.25	Pubchem ID :	2763076
Synonyms :		Chemical Name :	1-(3-Benzoylphenyl)ethanone

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.51
TPSA :	34.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	3.11
Log Po/w (WLOGP) :	3.12
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.51
Solubility :	0.0687 mg/ml ; 0.000306 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0717 mg/ml ; 0.00032 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.21
Solubility :	0.0014 mg/ml ; 0.00000622 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Danger	Class:	9
Precautionary Statements:	P201-P264-P280-P301+P330+P331-P312	UN#:	3077
Hazard Statements:	H302-H361-H372-H410	Packing Group:	Ⅲ
GHS Pictogram:

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