2-(2-(4-Chlorophenyl)acetyl)benzoic acid

Introduction

CAS No. :	53242-76-5	MDL No. :	MFCD07369702
Formula :	C15H11ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDSINYHJZLINDJ-UHFFFAOYSA-N
M.W :	274.70	Pubchem ID :	104451
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
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 :	73.09
TPSA :	54.37 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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	3.8
Consensus Log Po/w :	3.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.66
Solubility :	0.0607 mg/ml ; 0.000221 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.04 mg/ml ; 0.000145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.26
Solubility :	0.00152 mg/ml ; 0.00000553 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.0

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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