Methyl 5-hydroxy-6-oxo-2-(pyridin-2-yl)-1,6-dihydropyrimidine-4-carboxylate

Introduction

CAS No. :	849475-89-4	MDL No. :	MFCD09701380
Formula :	C11H9N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAFCOZLUUAJSNY-UHFFFAOYSA-N
M.W :	247.21	Pubchem ID :	135446253
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.09
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.39
TPSA :	105.17 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) :	-7.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	0.66
Log Po/w (WLOGP) :	0.32
Log Po/w (MLOGP) :	-0.29
Log Po/w (SILICOS-IT) :	1.45
Consensus Log Po/w :	0.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.08
Solubility :	2.04 mg/ml ; 0.00824 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.888 mg/ml ; 0.00359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.152 mg/ml ; 0.000614 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.68

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