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

Introduction

CAS No. :	54-42-2	MDL No. :	MFCD00134656
Formula :	C9H11IN2O5	Boiling Point :	-
Linear Structure Formula :	C2HI(CO)2NHNC4H5O(OH)CH2OH	InChI Key :	XQFRJNBWHJMXHO-RRKCRQDMSA-N
M.W :	354.10	Pubchem ID :	5905
Synonyms :	5-Iodo-2′-deoxyuridine;5-IUdR;Idoxuridin;5-Iododeoxyuridine;54-42-2;5-Iodo-2'-deoxyuridine;SKF 14287;NSC 39661;IdUrd	Chemical Name :	1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-iodopyrimidine-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 :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	65.82
TPSA :	104.55 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) :	-9.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-0.96
Log Po/w (WLOGP) :	-1.54
Log Po/w (MLOGP) :	-0.99
Log Po/w (SILICOS-IT) :	0.47
Consensus Log Po/w :	-0.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	9.76 mg/ml ; 0.0276 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	62.9 mg/ml ; 0.178 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	38.6 mg/ml ; 0.109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.73

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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