1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-1,2,4-triazole-3-carboxamid

Introduction

CAS No. :	36791-04-5	MDL No. :	MFCD00058564
Formula :	C8H12N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IWUCXVSUMQZMFG-AFCXAGJDSA-N
M.W :	244.20	Pubchem ID :	37542
Synonyms :	Ribasphere;NSC 163039;Ribavirin, Copegus, Rebetol, Virazole, ICN-1229;Tribavirin;RTCA;ICN-1229	Chemical Name :	1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-1,2,4-triazole-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	51.06
TPSA :	143.72 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) :	-9.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.35
Log Po/w (XLOGP3) :	-1.85
Log Po/w (WLOGP) :	-3.34
Log Po/w (MLOGP) :	-2.94
Log Po/w (SILICOS-IT) :	-2.9
Consensus Log Po/w :	-2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.21
Solubility :	151.0 mg/ml ; 0.619 mol/l
Class :	Very soluble
Log S (Ali) :	-0.65
Solubility :	54.7 mg/ml ; 0.224 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.76
Solubility :	14000.0 mg/ml ; 57.3 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.89

Signal Word:	Danger	Class:	N/A
Precautionary Statements:	P201-P202-P280-P312-P405-P501	UN#:	N/A
Hazard Statements:	H302-H341-H360	Packing Group:	N/A
GHS Pictogram:

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