2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid

Introduction

CAS No. :	42017-89-0	MDL No. :	MFCD00792461
Formula :	C17H15ClO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MQOBSOSZFYZQOK-UHFFFAOYSA-N
M.W :	318.75	Pubchem ID :	64929
Synonyms :	FNF acid;NSC 281318;Procetofenic acid;Trilipix	Chemical Name :	2-(4-(4-Chlorobenzoyl)phenoxy)-2-methylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.05
TPSA :	63.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	3.91
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	2.86
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0141 mg/ml ; 0.0000443 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.94
Solubility :	0.00362 mg/ml ; 0.0000114 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.4
Solubility :	0.00128 mg/ml ; 0.00000402 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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