3-Hydroxyisoxazole-5-carboxylic acid

Introduction

CAS No. :	13626-60-3	MDL No. :	MFCD08669892
Formula :	C4H3NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VOCWBIGTEMMVGZ-UHFFFAOYSA-N
M.W :	129.07	Pubchem ID :	12369652
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	25.49
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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.58
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	0.08
Log Po/w (MLOGP) :	-0.96
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	-0.05

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.12
Solubility :	9.84 mg/ml ; 0.0763 mol/l
Class :	Very soluble
Log S (Ali) :	-1.52
Solubility :	3.86 mg/ml ; 0.0299 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.0
Solubility :	129.0 mg/ml ; 1.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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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