Sodium ((2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)tetrahydrofuran-2-yl)methyl hydrogen

Introduction

CAS No. :	54735-61-4	MDL No. :	MFCD00211028
Formula :	C10H12N4Na2O11P2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	472.15	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	6
Num. H-bond acceptors :	14.0
Num. H-bond donors :	4.0
Molar Refractivity :	79.05
TPSA :	252.09 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) :	-12.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-30.02
Log Po/w (XLOGP3) :	-4.29
Log Po/w (WLOGP) :	-1.07
Log Po/w (MLOGP) :	-4.56
Log Po/w (SILICOS-IT) :	-4.39
Consensus Log Po/w :	-8.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.1
Solubility :	597.0 mg/ml ; 1.26 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.39
Solubility :	191.0 mg/ml ; 0.404 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	2.36
Solubility :	109000.0 mg/ml ; 231.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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