2646-71-1 Sodium (2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-((((((((2R,3S,4R,5R)-5-(3-carbamoylpyridi

Introduction

CAS No. :	2646-71-1	MDL No. :
Formula :	C21H26N7Na4O17P3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	833.35	Pubchem ID :	-
Synonyms :	NADPH (sodium salt);Nicotinamide adenine dinucleotide phosphate	Chemical Name :	Sodium (2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-5-((((((((2R,3S,4R,5R)-5-(3-carbamoylpyridin-1(4H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)oxidophosphoryl)oxy)oxidophosphoryl)oxy)methyl)-4-hydroxytetrahydrofuran-3-yl phosphate

Physicochemical Properties

Num. heavy atoms :	52
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.52
Num. rotatable bonds :	17
Num. H-bond acceptors :	20.0
Num. H-bond donors :	5.0
Molar Refractivity :	151.62
TPSA :	349.58 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) :	-14.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-4.79
Log Po/w (WLOGP) :	-1.31
Log Po/w (MLOGP) :	-5.69
Log Po/w (SILICOS-IT) :	-12.35
Consensus Log Po/w :	-4.83

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	5.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	84.3 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	9.98 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	2.85
Solubility :	595000.0 mg/ml ; 714.0 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	6.67

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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