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

Introduction

CAS No. :	1463-10-1	MDL No. :	MFCD00006535
Formula :	C10H14N2O6	Boiling Point :	-
Linear Structure Formula :	C4N2H2O2CH3CHCHOHCHOHCHCH2OHO	InChI Key :	DWRXFEITVBNRMK-JXOAFFINSA-N
M.W :	258.23	Pubchem ID :	445408
Synonyms :	Ribothymidine;Thymine riboside;5-Methyluridine, Ribothymidine, Thymine riboside	Chemical Name :	1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	59.24
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) :	-9.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.93
Log Po/w (XLOGP3) :	-2.33
Log Po/w (WLOGP) :	-2.87
Log Po/w (MLOGP) :	-2.34
Log Po/w (SILICOS-IT) :	-0.93
Consensus Log Po/w :	-1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.09
Solubility :	211.0 mg/ml ; 0.817 mol/l
Class :	Very soluble
Log S (Ali) :	0.25
Solubility :	455.0 mg/ml ; 1.76 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.36
Solubility :	592.0 mg/ml ; 2.29 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.96

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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