3690-10-6 1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one

Introduction

CAS No. :	3690-10-6	MDL No. :	MFCD04973699
Formula :	C9H12N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPQZTTQVRYEKCR-WCTZXXKLSA-N
M.W :	228.20	Pubchem ID :	100016
Synonyms :	NSC309132;4-Deoxyuridine;Pyrimidin-2-one beta-ribofuranoside;Pyrimidin-2-one ribonucleoside	Chemical Name :	1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	51.44
TPSA :	104.81 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) :	-8.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.51
Log Po/w (XLOGP3) :	-1.54
Log Po/w (WLOGP) :	-2.47
Log Po/w (MLOGP) :	-1.77
Log Po/w (SILICOS-IT) :	-1.54
Consensus Log Po/w :	-1.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.43
Solubility :	84.8 mg/ml ; 0.371 mol/l
Class :	Very soluble
Log S (Ali) :	-0.15
Solubility :	160.0 mg/ml ; 0.701 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.65
Solubility :	1020.0 mg/ml ; 4.48 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.72

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

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