(2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(6-oxo-1H-purin-9(6H)-yl)tetrahydrofuran-3,4-diyl diacetate

Introduction

CAS No. :	3181-38-2	MDL No. :	MFCD00038617
Formula :	C16H18N4O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SFEQTFDQPJQUJM-XNIJJKJLSA-N
M.W :	394.34	Pubchem ID :	135436656
Synonyms :		Chemical Name :	(2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(6-oxo-1H-purin-9(6H)-yl)tetrahydrofuran-3,4-diyl diacetate

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.31
TPSA :	151.7 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) :	-9.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	-1.7
Log Po/w (WLOGP) :	-0.88
Log Po/w (MLOGP) :	-0.32
Log Po/w (SILICOS-IT) :	-0.21
Consensus Log Po/w :	-0.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	47.0 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	42.0 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.74
Solubility :	7.23 mg/ml ; 0.0183 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.4

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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