4-Amino-1,2,5-oxadiazole-3-carboxylic acid

Introduction

CAS No. :	78350-50-2	MDL No. :	MFCD00235172
Formula :	C3H3N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YOXIXLVJYMCCIB-UHFFFAOYSA-N
M.W :	129.07	Pubchem ID :	547454
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 :	25.66
TPSA :	102.24 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	-0.19
Log Po/w (WLOGP) :	-0.64
Log Po/w (MLOGP) :	-1.42
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	-0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	17.6 mg/ml ; 0.136 mol/l
Class :	Very soluble
Log S (Ali) :	-1.5
Solubility :	4.07 mg/ml ; 0.0315 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.16
Solubility :	185.0 mg/ml ; 1.44 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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