xSodium ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl diphosphat

Introduction

CAS No. :	20398-34-9	MDL No. :	MFCD00065987
Formula :	C10H15N5O10P2.xNa	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	-	Pubchem ID :	-
Synonyms :	ADP sodium salt;Adenosine diphosphate sodium salt;ADP Sodium;Adenosine pyrophosphate sodium salt;Adenosine 5′-pyrophosphate sodium salt;Adenosine 5′-diphosphate sodium salt	Chemical Name :	xSodium ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl diphosphate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	13.0
Num. H-bond donors :	3.0
Molar Refractivity :	79.9
TPSA :	260.71 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) :	-12.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-57.11
Log Po/w (XLOGP3) :	-4.62
Log Po/w (WLOGP) :	-0.75
Log Po/w (MLOGP) :	-4.15
Log Po/w (SILICOS-IT) :	-4.63
Consensus Log Po/w :	-14.25

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.19
Solubility :	759.0 mg/ml ; 1.54 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.23
Solubility :	289.0 mg/ml ; 0.586 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	2.15
Solubility :	69000.0 mg/ml ; 140.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.63

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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