3-Bromo-5-cyclopropyl-1,2,4-oxadiazole

Introduction

CAS No. :	121562-08-1	MDL No. :	MFCD12827917
Formula :	C5H5BrN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	189.01	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.46
TPSA :	38.92 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	1.74
Log Po/w (WLOGP) :	1.65
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.666 mg/ml ; 0.00352 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.27 mg/ml ; 0.0067 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.905 mg/ml ; 0.00479 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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