5-((E)-2-Bromovinyl)-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H

Introduction

CAS No. :	69304-47-8	MDL No. :	MFCD00058585
Formula :	C11H13BrN2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ODZBBRURCPAEIQ-PIXDULNESA-N
M.W :	333.14	Pubchem ID :	446727
Synonyms :	Brivudine;Bromovinyldeoxyuridine;BVDU	Chemical Name :	5-((E)-2-Bromovinyl)-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	71.07
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) :	-8.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.29
Log Po/w (XLOGP3) :	-0.42
Log Po/w (WLOGP) :	-0.89
Log Po/w (MLOGP) :	-0.93
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	7.02 mg/ml ; 0.0211 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	16.3 mg/ml ; 0.0489 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.97
Solubility :	35.9 mg/ml ; 0.108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.94

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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