1-(2-Methoxypyrimidin-5-yl)ethanone

Introduction

CAS No. :	1056174-56-1	MDL No. :	MFCD23132059
Formula :	C7H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DWZJXRXUTGETEU-UHFFFAOYSA-N
M.W :	152.15	Pubchem ID :	58629092
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.72
TPSA :	52.08 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	0.19
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	1.15
Consensus Log Po/w :	0.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	10.2 mg/ml ; 0.0669 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	21.9 mg/ml ; 0.144 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.21 mg/ml ; 0.00796 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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