1-((2R,3R,4R,5R)-4-Hydroxy-5-(hydroxymethyl)-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1

Introduction

CAS No. :	55486-09-4	MDL No. :	MFCD03788700
Formula :	C11H16N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YHRRPHCORALGKQ-FDDDBJFASA-N
M.W :	272.25	Pubchem ID :	191372
Synonyms :		Chemical Name :	1-((2R,3R,4R,5R)-4-Hydroxy-5-(hydroxymethyl)-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.64
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	63.97
TPSA :	113.78 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) :	-9.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	-1.79
Log Po/w (WLOGP) :	-2.21
Log Po/w (MLOGP) :	-2.05
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	-1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.44
Solubility :	99.8 mg/ml ; 0.366 mol/l
Class :	Very soluble
Log S (Ali) :	-0.08
Solubility :	225.0 mg/ml ; 0.826 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.34
Solubility :	125.0 mg/ml ; 0.458 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.13

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

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