((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl 4-methylbenzenesul

Introduction

CAS No. :	5135-30-8	MDL No. :	MFCD00005751
Formula :	C17H19N5O6S	Boiling Point :	-
Linear Structure Formula :	NH2C5H2N4C4H4O(OH)2CH2OSO2C6H4CH3	InChI Key :	CAXLRAROZXYOHH-LSCFUAHRSA-N
M.W :	421.43	Pubchem ID :	2724351
Synonyms :	5'-Tosyladenosine	Chemical Name :	((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.35
Num. rotatable bonds :	5
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	100.18
TPSA :	171.06 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) :	-9.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.85
Log Po/w (XLOGP3) :	-0.4
Log Po/w (WLOGP) :	0.51
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	-1.55
Consensus Log Po/w :	-0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	2.35 mg/ml ; 0.00558 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.788 mg/ml ; 0.00187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.972 mg/ml ; 0.00231 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.65

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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