O-(((2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methyl) O-((2R,3R,4R,5R)-5-(2

Introduction

CAS No. :	475650-36-3	MDL No. :	MFCD31727872
Formula :	C20H26N7O10PS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYMICVBGNUEHGE-FUQPUAIBSA-N
M.W :	587.50	Pubchem ID :	6912016
Synonyms :	ORI-9020;SB-9000	Chemical Name :	O-(((2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methyl) O-((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl) S-hydrogen phosphorothioate

Physicochemical Properties

Num. heavy atoms :	39
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.55
Num. rotatable bonds :	9
Num. H-bond acceptors :	13.0
Num. H-bond donors :	4.0
Molar Refractivity :	134.84
TPSA :	276.77 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-11.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	-2.55
Log Po/w (WLOGP) :	-1.69
Log Po/w (MLOGP) :	-3.36
Log Po/w (SILICOS-IT) :	-3.48
Consensus Log Po/w :	-1.81

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	15.9 mg/ml ; 0.0271 mol/l
Class :	Very soluble
Log S (Ali) :	-2.72
Solubility :	1.13 mg/ml ; 0.00192 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.94
Solubility :	67.5 mg/ml ; 0.115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.95

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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