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

Introduction

CAS No. :	34369-07-8	MDL No. :	MFCD00150755
Formula :	C10H16N5O13P3Na2.xH2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	569.16 (monohydrous basis)	Pubchem ID :	-
Synonyms :	Adenosine 5'-triphosphate disodium salt hydrate;Adenosine disodium triphosphate hydrate;ATP disodium salt;34369-07-8;ATP disodium	Chemical Name :	((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate, disodium salt xhydrate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	17.0
Num. H-bond donors :	6.0
Molar Refractivity :	95.39
TPSA :	323.45 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) :	-14.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-42.26
Log Po/w (XLOGP3) :	-6.19
Log Po/w (WLOGP) :	-1.13
Log Po/w (MLOGP) :	-6.32
Log Po/w (SILICOS-IT) :	-5.68
Consensus Log Po/w :	-12.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.86
Solubility :	4150.0 mg/ml ; 7.3 mol/l
Class :	Highly soluble
Log S (Ali) :	0.08
Solubility :	684.0 mg/ml ; 1.2 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	3.05
Solubility :	633000.0 mg/ml ; 1110.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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