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

Introduction

CAS No. :	26287-69-4	MDL No. :	MFCD02683606
Formula :	C9H12N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRTQHJPVMGBUCF-PSQAKQOGSA-N
M.W :	244.20	Pubchem ID :	466466
Synonyms :		Chemical Name :	1-((2S,3S,4R,5S)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	54.27
TPSA :	124.78 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) :	0.76
Log Po/w (XLOGP3) :	-1.98
Log Po/w (WLOGP) :	-3.18
Log Po/w (MLOGP) :	-2.24
Log Po/w (SILICOS-IT) :	-1.39
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) :	-0.24
Solubility :	142.0 mg/ml ; 0.581 mol/l
Class :	Very soluble
Log S (Ali) :	-0.12
Solubility :	187.0 mg/ml ; 0.764 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.74
Solubility :	1350.0 mg/ml ; 5.55 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.76

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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