2-((5-Nitrofuran-2-yl)methylene)hydrazinecarboxamide

Introduction

CAS No. :	59-87-0	MDL No. :	MFCD00003225
Formula :	C6H6N4O4	Boiling Point :	-
Linear Structure Formula :	(O2NC4H2OCHNNHCONH2)	InChI Key :	IAIWVQXQOWNYOU-FPYGCLRLSA-N
M.W :	198.14	Pubchem ID :	5447130
Synonyms :	Nitrofural;Furacilin;Dermofural;NSC 44009;NSC 2100;NSC 1602	Chemical Name :	2-((5-Nitrofuran-2-yl)methylene)hydrazinecarboxamide

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.09
TPSA :	126.44 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) :	-7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.41
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.19
Log Po/w (MLOGP) :	-0.92
Log Po/w (SILICOS-IT) :	-2.02
Consensus Log Po/w :	-0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.21
Solubility :	12.1 mg/ml ; 0.0611 mol/l
Class :	Very soluble
Log S (Ali) :	-2.45
Solubility :	0.711 mg/ml ; 0.00359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.73
Solubility :	36.7 mg/ml ; 0.185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P202-P273-P280-P301+P312-P302+P352-P308+P313	UN#:	N/A
Hazard Statements:	H302-H317-H341-H351-H361-H373-H412	Packing Group:	N/A
GHS Pictogram:

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