4-Amino-5-bromo-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)

Introduction

CAS No. :	3066-86-2	MDL No. :	MFCD00057461
Formula :	C9H12BrN3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HRDXGYQCVPZEJE-UAKXSSHOSA-N
M.W :	322.11	Pubchem ID :	9797212
Synonyms :		Chemical Name :	4-Amino-5-bromo-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one

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 :	63.55
TPSA :	130.83 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) :	-9.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	-1.48
Log Po/w (WLOGP) :	-2.12
Log Po/w (MLOGP) :	-1.57
Log Po/w (SILICOS-IT) :	-1.56
Consensus Log Po/w :	-1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.02
Solubility :	30.8 mg/ml ; 0.0956 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	55.6 mg/ml ; 0.173 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.19
Solubility :	495.0 mg/ml ; 1.54 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.92

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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