5-Acetylpyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	6214-65-9	MDL No. :	MFCD00151968
Formula :	C6H6N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YNYDWEIQSDFDLK-UHFFFAOYSA-N
M.W :	154.12	Pubchem ID :	234581
Synonyms :	5-Acetyluracil	Chemical Name :	5-Acetylpyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.88
TPSA :	82.79 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) :	-8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.14
Log Po/w (XLOGP3) :	-1.1
Log Po/w (WLOGP) :	-0.73
Log Po/w (MLOGP) :	-1.33
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	-0.31

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.44
Solubility :	55.9 mg/ml ; 0.363 mol/l
Class :	Very soluble
Log S (Ali) :	-0.15
Solubility :	110.0 mg/ml ; 0.711 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.79
Solubility :	2.52 mg/ml ; 0.0163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-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