Sodium 2-((2-amino-6-oxo-1H-purin-9(6H)-yl)methoxy)ethanolate dihydrate

Introduction

CAS No. :	261506-45-0	MDL No. :	MFCD28902495
Formula :	C8H14N5NaO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QLLUCCIBZOGWCG-UHFFFAOYSA-N
M.W :	283.22	Pubchem ID :	135742690
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	60.24
TPSA :	140.34 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) :	-9.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-13.9
Log Po/w (XLOGP3) :	-2.51
Log Po/w (WLOGP) :	-1.17
Log Po/w (MLOGP) :	-2.98
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	-4.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.1
Solubility :	224.0 mg/ml ; 0.792 mol/l
Class :	Very soluble
Log S (Ali) :	0.11
Solubility :	362.0 mg/ml ; 1.28 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	15.0 mg/ml ; 0.0528 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.68

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

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