Potassium (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-(((hydroxy(phosphonooxy)phosphoryl)oxy

Introduction

CAS No. :	72696-48-1	MDL No. :	MFCD00150944
Formula :	C10H18KN5O12P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HFCXEPLDPMALMF-MSQVLRTGSA-M
M.W :	501.32	Pubchem ID :	71299721
Synonyms :	Adenosine 5'-diphosphate monopotassium salt dihydrate	Chemical Name :	Potassium (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-(((hydroxy(phosphonooxy)phosphoryl)oxy)methyl)tetrahydrofuran-3-olate dihydrate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	15.0
Num. H-bond donors :	7.0
Molar Refractivity :	89.46
TPSA :	259.68 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) :	-12.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-5.07
Log Po/w (WLOGP) :	-1.7
Log Po/w (MLOGP) :	-5.61
Log Po/w (SILICOS-IT) :	-5.59
Consensus Log Po/w :	-3.6

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.49
Solubility :	1530.0 mg/ml ; 3.06 mol/l
Class :	Highly soluble
Log S (Ali) :	0.26
Solubility :	905.0 mg/ml ; 1.81 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.74
Solubility :	27400.0 mg/ml ; 54.6 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine