4,7-Dibromobenzo[c][1,2,5]oxadiazole

Introduction

CAS No. :	54286-63-4	MDL No. :	MFCD02114623
Formula :	C6H2Br2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZUGAIWASFADONS-UHFFFAOYSA-N
M.W :	277.90	Pubchem ID :	179636
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.2
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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	2.51
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.046 mg/ml ; 0.000165 mol/l
Class :	Soluble
Log S (Ali) :	-3.03
Solubility :	0.262 mg/ml ; 0.000944 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.24
Solubility :	0.0158 mg/ml ; 0.000057 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.45

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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