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

Introduction

CAS No. :	1092400-82-2	MDL No. :	MFCD09907879
Formula :	C10H5F3N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTOAUVQUTVRHBJ-UHFFFAOYSA-N
M.W :	258.15	Pubchem ID :	25180854
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.7
TPSA :	76.22 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) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.199 mg/ml ; 0.000772 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0842 mg/ml ; 0.000326 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0582 mg/ml ; 0.000225 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

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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