1-((3-(5-Nitrofuran-2-yl)allylidene)amino)imidazolidine-2,4-dione

Introduction

CAS No. :	1672-88-4	MDL No. :	MFCD00431319
Formula :	C10H8N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DECBQELQORZLLP-UAIOPKHMSA-N
M.W :	264.19	Pubchem ID :	6870646
Synonyms :	Furazidine;Furazidin;Akritoin;F-35;NF-416	Chemical Name :	1-((3-(5-Nitrofuran-2-yl)allylidene)amino)imidazolidine-2,4-dione

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.1
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.74
TPSA :	120.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	0.46
Log Po/w (WLOGP) :	-0.13
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	-1.12
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	5.29 mg/ml ; 0.02 mol/l
Class :	Very soluble
Log S (Ali) :	-2.56
Solubility :	0.721 mg/ml ; 0.00273 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.17
Solubility :	17.7 mg/ml ; 0.0671 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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