5-(4-Hydroxyphenyl)isoxazole-3-carboxylic acid

Introduction

CAS No. :	33282-15-4	MDL No. :	MFCD05237205
Formula :	C10H7NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PSQJYQJRWKEMEC-UHFFFAOYSA-N
M.W :	205.17	Pubchem ID :	1090983
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.92
TPSA :	83.56 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) :	-6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	1.59
Log Po/w (WLOGP) :	1.75
Log Po/w (MLOGP) :	0.47
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.613 mg/ml ; 0.00299 mol/l
Class :	Soluble
Log S (Ali) :	-2.96
Solubility :	0.227 mg/ml ; 0.00111 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.565 mg/ml ; 0.00275 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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

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