2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid

Introduction

CAS No. :	300657-03-8	MDL No. :	MFCD09991687
Formula :	C31H26N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJRVJRYZAQYCEE-UHFFFAOYSA-N
M.W :	474.55	Pubchem ID :	16122583
Synonyms :	Adipocyte FABP Inhibitor;Fatty Acid Binding Protein 4 Inhibitor;FABP4 Inhibitor;aP2 Inhibitor;ALBP Inhibitor;A-FABP Inhibitor	Chemical Name :	2-((2'-(5-Ethyl-3,4-diphenyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-3-yl)oxy)acetic acid

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	29
Fraction Csp3 :	0.1
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	142.72
TPSA :	64.35 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.61
Log Po/w (XLOGP3) :	7.2
Log Po/w (WLOGP) :	6.9
Log Po/w (MLOGP) :	4.63
Log Po/w (SILICOS-IT) :	6.36
Consensus Log Po/w :	5.74

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-7.39
Solubility :	0.0000195 mg/ml ; 0.0000000411 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.37
Solubility :	0.00000201 mg/ml ; 0.0000000042 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.64
Solubility :	0.0000000109 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.82

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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