2-(3-Benzoylphenyl)acetic acid

Introduction

CAS No. :	22071-22-3	MDL No. :	MFCD00046549
Formula :	C15H12O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ALDSXDRDRWDASQ-UHFFFAOYSA-N
M.W :	240.25	Pubchem ID :	30931
Synonyms :		Chemical Name :	2-(3-Benzoylphenyl)acetic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.86
TPSA :	54.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	2.44
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	2.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.083 mg/ml ; 0.000346 mol/l
Class :	Soluble
Log S (Ali) :	-3.83
Solubility :	0.0358 mg/ml ; 0.000149 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.0054 mg/ml ; 0.0000225 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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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