121562-09-2 Ethyl 3-bromo-1,2,4-oxadiazole-5-carboxylate

Introduction

CAS No. :	121562-09-2	MDL No. :	MFCD06795880
Formula :	C5H5BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SVPHHQVOADRTJA-UHFFFAOYSA-N
M.W :	221.01	Pubchem ID :	21595357
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 :	0.0
Molar Refractivity :	38.08
TPSA :	65.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.21
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.817 mg/ml ; 0.0037 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.435 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.37 mg/ml ; 0.00621 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.41

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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