3-Methoxy-4-nitropyridine 1-oxide

Introduction

CAS No. :	19355-04-5	MDL No. :	MFCD16556279
Formula :	C6H6N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTTSNODVMTUELN-UHFFFAOYSA-N
M.W :	170.12	Pubchem ID :	14762710
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.92
TPSA :	80.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.41
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	0.24
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	-2.06
Consensus Log Po/w :	-0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	20.5 mg/ml ; 0.121 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	22.0 mg/ml ; 0.129 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.13
Solubility :	126.0 mg/ml ; 0.738 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 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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