Benzofuroxan

Introduction

CAS No. :	480-96-6	MDL No. :	MFCD00005807
Formula :	C6H4N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OKEAMBAZBICIFP-UHFFFAOYSA-N
M.W :	136.11	Pubchem ID :	68075
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	35.17
TPSA :	51.49 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	1.43
Log Po/w (WLOGP) :	0.46
Log Po/w (MLOGP) :	1.2
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	0.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	0.764 mg/ml ; 0.00561 mol/l
Class :	Soluble
Log S (Ali) :	-2.12
Solubility :	1.04 mg/ml ; 0.00765 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.11
Solubility :	10.4 mg/ml ; 0.0767 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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