5-Bromo-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-d

Introduction

CAS No. :	957-75-5	MDL No. :	MFCD00006528
Formula :	C9H11BrN2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AGFIRQJZCNVMCW-UAKXSSHOSA-N
M.W :	323.10	Pubchem ID :	91494
Synonyms :	BrU;NSC 38296;bromouridine;Uridine, 5-bromo-;957-75-5;BrUrd;(–)-5-Bromouridine	Chemical Name :	5-Bromo-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	61.97
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) :	-9.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	-1.8
Log Po/w (WLOGP) :	-2.41
Log Po/w (MLOGP) :	-1.11
Log Po/w (SILICOS-IT) :	-0.69
Consensus Log Po/w :	-1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.82
Solubility :	48.5 mg/ml ; 0.15 mol/l
Class :	Very soluble
Log S (Ali) :	-0.3
Solubility :	161.0 mg/ml ; 0.497 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.08
Solubility :	269.0 mg/ml ; 0.834 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.87

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine