7-(2-Hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione nicoti

Introduction

CAS No. :	437-74-1	MDL No. :	MFCD00058342
Formula :	C19H26N6O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEPMAHVDJHFBJI-UHFFFAOYSA-N
M.W :	434.45	Pubchem ID :	9912
Synonyms :	Xanthinol Niacinate	Chemical Name :	7-(2-Hydroxy-3-((2-hydroxyethyl)(methyl)amino)propyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione nicotinate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	112.49
TPSA :	155.71 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-11.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.16
Log Po/w (XLOGP3) :	-3.68
Log Po/w (WLOGP) :	-1.5
Log Po/w (MLOGP) :	-2.22
Log Po/w (SILICOS-IT) :	-1.28
Consensus Log Po/w :	-1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.11
Solubility :	336.0 mg/ml ; 0.774 mol/l
Class :	Very soluble
Log S (Ali) :	1.0
Solubility :	4320.0 mg/ml ; 9.95 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.51
Solubility :	136.0 mg/ml ; 0.313 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine