2-Methoxypyrimidin-4(1H)-one

Introduction

CAS No. :	25902-86-7	MDL No. :	MFCD00128202
Formula :	C5H6N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDJZKZLISQIEOC-UHFFFAOYSA-N
M.W :	126.11	Pubchem ID :	13698448
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	31.35
TPSA :	54.98 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) :	-7.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	-0.01
Log Po/w (WLOGP) :	-0.22
Log Po/w (MLOGP) :	-0.44
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	0.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	11.4 mg/ml ; 0.0906 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	25.4 mg/ml ; 0.202 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.65
Solubility :	2.86 mg/ml ; 0.0226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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