1-(((5-Nitrofuran-2-yl)methylene)amino)imidazolidine-2,4-dione

Introduction

CAS No. :	67-20-9	MDL No. :	MFCD00003224
Formula :	C8H6N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	238.16	Pubchem ID :	-
Synonyms :	NSC 2107;Macrodantin;Nitrofurantoin, Macrobid, Macrodantin, 5-Nitrofurantoin, Furadantine, Furadonine;NSC 44150;Furadonine;Furadantine	Chemical Name :	1-(((5-Nitrofuran-2-yl)methylene)amino)imidazolidine-2,4-dione

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.8
TPSA :	120.73 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) :	-8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.14
Log Po/w (XLOGP3) :	-0.47
Log Po/w (WLOGP) :	-0.69
Log Po/w (MLOGP) :	-1.09
Log Po/w (SILICOS-IT) :	-1.6
Consensus Log Po/w :	-0.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	21.7 mg/ml ; 0.0912 mol/l
Class :	Very soluble
Log S (Ali) :	-1.6
Solubility :	6.0 mg/ml ; 0.0252 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.09
Solubility :	19.4 mg/ml ; 0.0817 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.1

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P272-P280-P285-P314-P330-P333+P313-P301+P312-P302+P352-P304+P341-P342+P311-P363-P403-P501	UN#:	2811
Hazard Statements:	H302-H317-H334	Packing Group:	Ⅲ
GHS Pictogram:

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