5-(2,4-Difluorophenyl)isoxazole-3-carboxylic acid

Introduction

CAS No. :	1083224-23-0	MDL No. :	MFCD07377120
Formula :	C10H5F2NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FQAFQXBZWSTPRH-UHFFFAOYSA-N
M.W :	225.15	Pubchem ID :	28951583
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.81
TPSA :	63.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.265 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.201 mg/ml ; 0.000891 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.7
Solubility :	0.0453 mg/ml ; 0.000201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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