5-Ethynyl-2'-dU

Introduction

CAS No. :	61135-33-9	MDL No. :	MFCD01675687
Formula :	C11H12N2O5	Boiling Point :	-
Linear Structure Formula :	HOCH2C4H5O(OH)C4H2N2(O)2CCH	InChI Key :	CDEURGJCGCHYFH-DJLDLDEBSA-N
M.W :	252.22	Pubchem ID :	472172
Synonyms :	5-EdU;2'-Deoxy-5-ethynyluridine;EdU	Chemical Name :	5-Ethynyl-2'-dU

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	61.04
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) :	-8.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.37
Log Po/w (XLOGP3) :	-1.29
Log Po/w (WLOGP) :	-2.09
Log Po/w (MLOGP) :	-1.34
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	-0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	49.7 mg/ml ; 0.197 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	98.6 mg/ml ; 0.391 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.14
Solubility :	181.0 mg/ml ; 0.719 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.79

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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