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

Introduction

CAS No. :	2922-74-9	MDL No. :	MFCD00065990
Formula :	C10H12N5Na2O6P	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SNYHHRDGEJPLGT-OJSHLMAWSA-L
M.W :	375.19	Pubchem ID :	14598610
Synonyms :		Chemical Name :	Sodium ((2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methyl phosphate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.36
TPSA :	181.31 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) :	-10.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-33.01
Log Po/w (XLOGP3) :	-2.2
Log Po/w (WLOGP) :	-0.27
Log Po/w (MLOGP) :	-2.71
Log Po/w (SILICOS-IT) :	-2.66
Consensus Log Po/w :	-8.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	60.3 mg/ml ; 0.161 mol/l
Class :	Very soluble
Log S (Ali) :	-1.08
Solubility :	31.5 mg/ml ; 0.084 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.45
Solubility :	1050.0 mg/ml ; 2.81 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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