5983-09-5 1-((2R,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	5983-09-5	MDL No. :	MFCD00013359
Formula :	C9H12N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BTOTXLJHDSNXMW-POYBYMJQSA-N
M.W :	212.20	Pubchem ID :	65161
Synonyms :	2′,3′-Dideoxyuridine;ddU	Chemical Name :	1-((2R,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.95
TPSA :	84.32 Ų

Pharmacokinetics

GI absorption :	High
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) :	-8.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	-0.89
Log Po/w (WLOGP) :	-1.12
Log Po/w (MLOGP) :	-1.06
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	-0.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	37.0 mg/ml ; 0.174 mol/l
Class :	Very soluble
Log S (Ali) :	-0.4
Solubility :	84.8 mg/ml ; 0.4 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	28.8 mg/ml ; 0.136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.18

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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