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

Introduction

CAS No. :	1024-99-3	MDL No. :	MFCD00006532
Formula :	C9H11IN2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RKSLVDIXBGWPIS-UAKXSSHOSA-N
M.W :	370.10	Pubchem ID :	1268108
Synonyms :		Chemical Name :	1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-iodopyrimidine-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 :	66.99
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) :	-10.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.92
Log Po/w (XLOGP3) :	-2.04
Log Po/w (WLOGP) :	-2.57
Log Po/w (MLOGP) :	-1.78
Log Po/w (SILICOS-IT) :	-0.41
Consensus Log Po/w :	-1.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	40.2 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (Ali) :	-0.05
Solubility :	326.0 mg/ml ; 0.882 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.14
Solubility :	265.0 mg/ml ; 0.716 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.03

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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