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

Introduction

CAS No. :	3056-18-6	MDL No. :	MFCD02093101
Formula :	C16H16Cl2N4O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PYXZXWLFAMZVPY-SDBHATRESA-N
M.W :	447.23	Pubchem ID :	10253027
Synonyms :	2,6-Dichloro-2',3',5'-triacetyl-purine riboside;2,6-Dichloro-9-(2’,3’,5’-tri-O-acetyl-β-D-ribofuranosyl)purine	Chemical Name :	(2R,3R,4R,5R)-2-(Acetoxymethyl)-5-(2,6-dichloro-9H-purin-9-yl)tetrahydrofuran-3,4-diyl diacetate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	10.0
Num. H-bond donors :	0.0
Molar Refractivity :	97.5
TPSA :	131.73 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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0296 mg/ml ; 0.0000662 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.39
Solubility :	0.00183 mg/ml ; 0.00000408 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.434 mg/ml ; 0.000971 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.37

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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