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

Introduction

CAS No. :	618383-47-4	MDL No. :	MFCD04124288
Formula :	C11H9NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEFMAZCRNQZFAY-UHFFFAOYSA-N
M.W :	219.19	Pubchem ID :	1132970
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.39
TPSA :	72.56 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.456 mg/ml ; 0.00208 mol/l
Class :	Soluble
Log S (Ali) :	-3.01
Solubility :	0.217 mg/ml ; 0.000988 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.27
Solubility :	0.119 mg/ml ; 0.000543 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

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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