17376-63-5 Ethyl 4-amino-1,2,5-oxadiazole-3-carboxylate

Introduction

CAS No. :	17376-63-5	MDL No. :	MFCD00465050
Formula :	C5H7N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JBXJNHVAOUVZML-UHFFFAOYSA-N
M.W :	157.13	Pubchem ID :	1244576
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	34.79
TPSA :	91.24 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) :	-6.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	-0.16
Log Po/w (MLOGP) :	-0.55
Log Po/w (SILICOS-IT) :	-0.14
Consensus Log Po/w :	0.27

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.27
Solubility :	8.36 mg/ml ; 0.0532 mol/l
Class :	Very soluble
Log S (Ali) :	-2.0
Solubility :	1.58 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	16.6 mg/ml ; 0.106 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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

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