85-52-9 2-Benzoylbenzoic acid

Introduction

CAS No. :	85-52-9	MDL No. :	MFCD00002472
Formula :	C14H10O3	Boiling Point :	-
Linear Structure Formula :	C6H5C(O)C6H4COOH	InChI Key :	FGTYTUFKXYPTML-UHFFFAOYSA-N
M.W :	226.23	Pubchem ID :	6813
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.28
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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.197 mg/ml ; 0.000871 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.159 mg/ml ; 0.000704 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0129 mg/ml ; 0.000057 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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