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

Introduction

CAS No. :	320-67-2	MDL No. :	MFCD00006539
Formula :	C8H12N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMUSYJAQQFHJEW-KVTDHHQDSA-N
M.W :	244.20	Pubchem ID :	9444
Synonyms :	Azacitidine;5-AzaC;Vidaza.;ladakamycin. US brand names: Mylosar;azacytidine;5AZC. 5-azacytidine;Abbreviations: 5AC;WR 183027;U 18496;NSC 103-627;NSC 102816;Mylosar;Antibiotic U 18496;Ladakamycin	Chemical Name :	4-Amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1,3,5-triazin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	2
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	53.64
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) :	-9.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.39
Log Po/w (XLOGP3) :	-2.17
Log Po/w (WLOGP) :	-3.48
Log Po/w (MLOGP) :	-3.39
Log Po/w (SILICOS-IT) :	-2.72
Consensus Log Po/w :	-2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.12
Solubility :	187.0 mg/ml ; 0.765 mol/l
Class :	Very soluble
Log S (Ali) :	-0.32
Solubility :	118.0 mg/ml ; 0.481 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.38
Solubility :	5900.0 mg/ml ; 24.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.77

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	Packing Group:	N/A
GHS Pictogram:

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