3-(((5-Nitrofuran-2-yl)methylene)amino)oxazolidin-2-one

Introduction

CAS No. :	67-45-8	MDL No. :
Formula :	C8H7N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	225.16	Pubchem ID :	-
Synonyms :	Furoxone;Trifurox;Furazolidon;Furazolidine;Tikofuran;Nitrofuroxon;Nitrofurazolidone;Nifulidone;NSC 6469	Chemical Name :	3-(((5-Nitrofuran-2-yl)methylene)amino)oxazolidin-2-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.97
TPSA :	100.86 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) :	-7.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	-0.99
Consensus Log Po/w :	0.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	13.0 mg/ml ; 0.0578 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	5.43 mg/ml ; 0.0241 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.89
Solubility :	29.1 mg/ml ; 0.129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P273-P281-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H303-H361-H402	Packing Group:	N/A
GHS Pictogram:

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