2,3,5-Trimethyl-4-nitropyridine 1-oxide

Introduction

CAS No. :	86604-79-7	MDL No. :	MFCD00800254
Formula :	C8H10N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMBLTOGTYNFTRX-UHFFFAOYSA-N
M.W :	182.18	Pubchem ID :	11217611
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.32
TPSA :	71.28 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.98
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	1.15
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	-0.74
Consensus Log Po/w :	0.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.76
Solubility :	3.15 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (Ali) :	-1.9
Solubility :	2.3 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	12.3 mg/ml ; 0.0675 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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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