4-Nitro-2-picoline N-oxide

Introduction

CAS No. :	5470-66-6	MDL No. :	MFCD00014625
Formula :	C6H6N2O3	Boiling Point :	-
Linear Structure Formula :	(CH3)(NO2)C5H3NO	InChI Key :	FTTIAVRPJGCXAC-UHFFFAOYSA-N
M.W :	154.12	Pubchem ID :	95291
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.39
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) :	-7.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	0.09
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	-1.63
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.19
Solubility :	9.95 mg/ml ; 0.0646 mol/l
Class :	Very soluble
Log S (Ali) :	-1.14
Solubility :	11.1 mg/ml ; 0.0722 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.38
Solubility :	64.0 mg/ml ; 0.415 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	2811
Hazard Statements:	H302-H312-H315-H319-H332-H335-H350	Packing Group:	Ⅲ
GHS Pictogram:

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