3-Chloro-4-nitropyridine N-oxide

Introduction

CAS No. :	76439-45-7	MDL No. :	MFCD00233948
Formula :	C5H3ClN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MBHLTDWOVIYXEW-UHFFFAOYSA-N
M.W :	174.54	Pubchem ID :	599817
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.44
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) :	-7.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.24
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.93
Log Po/w (SILICOS-IT) :	-1.35
Consensus Log Po/w :	0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	6.12 mg/ml ; 0.0351 mol/l
Class :	Very soluble
Log S (Ali) :	-1.37
Solubility :	7.45 mg/ml ; 0.0427 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.62
Solubility :	41.7 mg/ml ; 0.239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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