Ethyl 2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxylate

Introduction

CAS No. :	53135-24-3	MDL No. :	MFCD00223606
Formula :	C8H10N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KTZQDIINDVWLES-UHFFFAOYSA-N
M.W :	182.18	Pubchem ID :	293750
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.91
TPSA :	72.05 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) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	-0.3
Log Po/w (WLOGP) :	0.26
Log Po/w (MLOGP) :	0.11
Log Po/w (SILICOS-IT) :	1.64
Consensus Log Po/w :	0.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.92
Solubility :	21.7 mg/ml ; 0.119 mol/l
Class :	Very soluble
Log S (Ali) :	-0.75
Solubility :	32.2 mg/ml ; 0.177 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.68 mg/ml ; 0.00373 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
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