2-((2-Acetamido-6-oxo-1H-purin-9(6H)-yl)methoxy)ethyl acetate

Introduction

CAS No. :	75128-73-3	MDL No. :	MFCD00267706
Formula :	C12H15N5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VBHLKZHSCMQLTI-UHFFFAOYSA-N
M.W :	309.28	Pubchem ID :	135433881
Synonyms :		Chemical Name :	2-((2-Acetamido-6-oxo-1H-purin-9(6H)-yl)methoxy)ethyl acetate

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.42
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	75.32
TPSA :	128.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	-0.85
Log Po/w (WLOGP) :	-0.73
Log Po/w (MLOGP) :	-0.72
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	-0.25

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.0
Solubility :	31.2 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (Ali) :	-1.36
Solubility :	13.5 mg/ml ; 0.0435 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.689 mg/ml ; 0.00223 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.91

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:

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