2-((7-Nitrobenzo[c][1,2,5]oxadiazol-4-yl)thio)pyridine 1-oxide

Introduction

CAS No. :	113104-25-9	MDL No. :	MFCD30742994
Formula :	C11H6N4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICCFXXDUYSPKOL-UHFFFAOYSA-N
M.W :	290.25	Pubchem ID :	313619
Synonyms :		Chemical Name :	2-((7-Nitrobenzo[c][1,2,5]oxadiazol-4-yl)thio)pyridine 1-oxide

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.35
TPSA :	135.5 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	1.34
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	1.34
Log Po/w (SILICOS-IT) :	-1.07
Consensus Log Po/w :	0.92

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.419 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (Ali) :	-3.79
Solubility :	0.0474 mg/ml ; 0.000163 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.77
Solubility :	0.488 mg/ml ; 0.00168 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.13

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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