5-(Thiophen-2-yl)isoxazole-3-carboxylic acid

Introduction

CAS No. :	763109-71-3	MDL No. :	MFCD04113955
Formula :	C8H5NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OBTRHBQUXRJHJR-UHFFFAOYSA-N
M.W :	195.20	Pubchem ID :	3157098
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.78
TPSA :	91.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.615 mg/ml ; 0.00315 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.14 mg/ml ; 0.000716 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.774 mg/ml ; 0.00396 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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

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