Sodium (2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-((((((((2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-

Introduction

CAS No. :	1184-16-3	MDL No. :	MFCD00036973
Formula :	C21H27N7NaO17P3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	765.39	Pubchem ID :	-
Synonyms :	Sodium NADP	Chemical Name :	Sodium (2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-((((((((2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)oxidophosphoryl)oxy)(hydroxy)phosphoryl)oxy)methyl)-4-hydroxytetrahydrofuran-3-yl hydrogen phosphate

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.48
Num. rotatable bonds :	13
Num. H-bond acceptors :	20.0
Num. H-bond donors :	7.0
Molar Refractivity :	148.8
TPSA :	399.88 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) :	-15.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-22.09
Log Po/w (XLOGP3) :	-7.02
Log Po/w (WLOGP) :	-2.66
Log Po/w (MLOGP) :	-5.49
Log Po/w (SILICOS-IT) :	-7.57
Consensus Log Po/w :	-8.97

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	5.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.47
Solubility :	2250.0 mg/ml ; 2.94 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.66
Solubility :	166.0 mg/ml ; 0.217 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	2.96
Solubility :	698000.0 mg/ml ; 912.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H319	Packing Group:	N/A
GHS Pictogram:

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