4-Amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,3,5-triazin-2(1H)-one

Introduction

CAS No. :	2353-33-5	MDL No. :
Formula :	C8H12N4O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XAUDJQYHKZQPEU-KVQBGUIXSA-N
M.W :	228.21	Pubchem ID :	451668
Synonyms :	5-Aza-2'-deoxycytidine;5-AZA-CdR;US brand name: Dacogen. Abbreviations: 5AZA;dezocitidine;deoxyazacytidine;5-aza-dCyd;5-aza-2’-Deoxycytidine;DAC;NSC 127716	Chemical Name :	4-Amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,3,5-triazin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	52.48
TPSA :	123.49 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) :	-9.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	-1.89
Log Po/w (WLOGP) :	-2.46
Log Po/w (MLOGP) :	-2.61
Log Po/w (SILICOS-IT) :	-1.84
Consensus Log Po/w :	-1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.21
Solubility :	141.0 mg/ml ; 0.617 mol/l
Class :	Very soluble
Log S (Ali) :	-0.18
Solubility :	150.0 mg/ml ; 0.656 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.58
Solubility :	860.0 mg/ml ; 3.77 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.46

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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