((2R,3S,4R,5R)-5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl hydrogen p

Introduction

CAS No. :	1094-61-7	MDL No. :	MFCD00038748
Formula :	C11H15N2O8P	Boiling Point :	-
Linear Structure Formula :	(HO3P)C5H8O4C6H6N2O	InChI Key :	DAYLJWODMCOQEW-TURQNECASA-N
M.W :	334.22	Pubchem ID :	14180
Synonyms :	β-NM;NMN;Nicotinamide Mononucleotide;β-NMN	Chemical Name :	((2R,3S,4R,5R)-5-(3-Carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl hydrogen phosphate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	69.19
TPSA :	176.06 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) :	-10.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-9.5
Log Po/w (XLOGP3) :	-3.4
Log Po/w (WLOGP) :	-2.08
Log Po/w (MLOGP) :	-2.52
Log Po/w (SILICOS-IT) :	-2.93
Consensus Log Po/w :	-4.09

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	0.36
Solubility :	762.0 mg/ml ; 2.28 mol/l
Class :	Highly soluble
Log S (Ali) :	0.28
Solubility :	636.0 mg/ml ; 1.9 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.45
Solubility :	9330.0 mg/ml ; 27.9 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.13

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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