26820-62-2 4-(5-Nitropyridin-2-yl)morpholine

Introduction

CAS No. :	26820-62-2	MDL No. :	MFCD00023308
Formula :	C9H11N3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FYJXIPHXFGFEGT-UHFFFAOYSA-N
M.W :	209.20	Pubchem ID :	96872
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.79
TPSA :	71.18 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.48
Log Po/w (XLOGP3) :	0.76
Log Po/w (WLOGP) :	0.45
Log Po/w (MLOGP) :	0.44
Log Po/w (SILICOS-IT) :	-0.78
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.78
Solubility :	3.47 mg/ml ; 0.0166 mol/l
Class :	Very soluble
Log S (Ali) :	-1.83
Solubility :	3.06 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.6
Solubility :	5.28 mg/ml ; 0.0252 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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