2-Acetyloxazole-4-carboxylic acid

Introduction

CAS No. :	1297542-52-9	MDL No. :	MFCD26679540
Formula :	C6H5NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FUUORIMCDRZNGJ-UHFFFAOYSA-N
M.W :	155.11	Pubchem ID :	67168521
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.66
TPSA :	80.4 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) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.65
Log Po/w (XLOGP3) :	0.21
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	-1.34
Log Po/w (SILICOS-IT) :	0.5
Consensus Log Po/w :	0.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.14
Solubility :	11.3 mg/ml ; 0.0727 mol/l
Class :	Very soluble
Log S (Ali) :	-1.46
Solubility :	5.41 mg/ml ; 0.0349 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.93
Solubility :	18.1 mg/ml ; 0.117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.48

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

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