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

Introduction

CAS No. :	4578-31-8	MDL No. :	MFCD00065023
Formula :	C10H12N5Na2O7P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGXLVXZRPRRCRP-IDIVVRGQSA-L
M.W :	391.18	Pubchem ID :	20712
Synonyms :	Adenosine 5'-monophosphate disodium	Chemical Name :	Sodium ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl phosphate

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	10.0
Num. H-bond donors :	3.0
Molar Refractivity :	70.52
TPSA :	201.54 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) :	-11.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-34.08
Log Po/w (XLOGP3) :	-3.52
Log Po/w (WLOGP) :	-1.3
Log Po/w (MLOGP) :	-3.06
Log Po/w (SILICOS-IT) :	-3.53
Consensus Log Po/w :	-9.1

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.05
Solubility :	349.0 mg/ml ; 0.891 mol/l
Class :	Very soluble
Log S (Ali) :	-0.13
Solubility :	289.0 mg/ml ; 0.74 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	1.26
Solubility :	7180.0 mg/ml ; 18.4 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.35

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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