2-(4-Chlorobenzoyl)benzoic acid

Introduction

CAS No. :	85-56-3	MDL No. :	MFCD00002474
Formula :	C14H9ClO3	Boiling Point :	-
Linear Structure Formula :	(COOH)C6H4COC6H4Cl	InChI Key :	YWECCEXWKFHHQJ-UHFFFAOYSA-N
M.W :	260.67	Pubchem ID :	66564
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
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 :	68.29
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) :	-5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	3.1
Log Po/w (WLOGP) :	3.27
Log Po/w (MLOGP) :	2.98
Log Po/w (SILICOS-IT) :	3.42
Consensus Log Po/w :	2.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0515 mg/ml ; 0.000197 mol/l
Class :	Soluble
Log S (Ali) :	-3.91
Solubility :	0.0321 mg/ml ; 0.000123 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.86
Solubility :	0.00363 mg/ml ; 0.0000139 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.96

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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