5-Methoxypyrimidin-4(1H)-one

Introduction

CAS No. :	695-87-4	MDL No. :	MFCD02685611
Formula :	C5H6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	126.11	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.34
TPSA :	51.02 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) :	-7.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.08
Log Po/w (XLOGP3) :	-0.66
Log Po/w (WLOGP) :	-1.12
Log Po/w (MLOGP) :	-0.62
Log Po/w (SILICOS-IT) :	1.28
Consensus Log Po/w :	-0.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.14
Solubility :	91.3 mg/ml ; 0.724 mol/l
Class :	Very soluble
Log S (Ali) :	0.06
Solubility :	146.0 mg/ml ; 1.15 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.36
Solubility :	54.8 mg/ml ; 0.435 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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