3-(5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl)benzoic acid

Introduction

CAS No. :	775304-57-9	MDL No. :
Formula :	C15H9FN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOUGLTULBSNHNF-UHFFFAOYSA-N
M.W :	284.24	Pubchem ID :	11219835
Synonyms :	PTC124	Chemical Name :	3-(5-(2-Fluorophenyl)-1,2,4-oxadiazol-3-yl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.09
TPSA :	76.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	3.66
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.95
Solubility :	0.0319 mg/ml ; 0.000112 mol/l
Class :	Soluble
Log S (Ali) :	-4.36
Solubility :	0.0125 mg/ml ; 0.0000438 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.55
Solubility :	0.000803 mg/ml ; 0.00000282 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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