1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-hydroxy-1H-imidazole-4-carbo

Introduction

CAS No. :	50924-49-7	MDL No. :	MFCD00057221
Formula :	C9H13N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZQDCMWJEBCWBR-UUOKFMHZSA-N
M.W :	259.22	Pubchem ID :	104762
Synonyms :	NSC 289637;HE 69;Bredinin	Chemical Name :	1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-hydroxy-1H-imidazole-4-carboxamide

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	5.0
Molar Refractivity :	55.29
TPSA :	151.06 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.19
Log Po/w (XLOGP3) :	-1.86
Log Po/w (WLOGP) :	-3.03
Log Po/w (MLOGP) :	-3.16
Log Po/w (SILICOS-IT) :	-2.88
Consensus Log Po/w :	-2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.28
Solubility :	135.0 mg/ml ; 0.521 mol/l
Class :	Very soluble
Log S (Ali) :	-0.79
Solubility :	41.7 mg/ml ; 0.161 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.96
Solubility :	23900.0 mg/ml ; 92.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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