1,2,5-Oxadiazole-3-carboxylic acid

Introduction

CAS No. :	88598-08-7	MDL No. :	MFCD00604386
Formula :	C3H2N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JBLHCUQCDKBPGY-UHFFFAOYSA-N
M.W :	114.06	Pubchem ID :	1415524
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	21.26
TPSA :	76.22 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) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.53
Log Po/w (XLOGP3) :	-0.39
Log Po/w (WLOGP) :	-0.23
Log Po/w (MLOGP) :	-2.09
Log Po/w (SILICOS-IT) :	0.07
Consensus Log Po/w :	-0.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	22.9 mg/ml ; 0.2 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	20.4 mg/ml ; 0.179 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	74.8 mg/ml ; 0.656 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.17

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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