2-Amino-5-methoxypyrimidin-4(1H)-one

Introduction

CAS No. :	4763-35-3	MDL No. :	MFCD00187898
Formula :	C5H7N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QWQSXGCANXFBCW-UHFFFAOYSA-N
M.W :	141.13	Pubchem ID :	3288478
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.05
TPSA :	77.04 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) :	-8.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.7
Log Po/w (XLOGP3) :	-1.24
Log Po/w (WLOGP) :	-1.83
Log Po/w (MLOGP) :	-1.04
Log Po/w (SILICOS-IT) :	0.55
Consensus Log Po/w :	-0.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.13
Solubility :	191.0 mg/ml ; 1.36 mol/l
Class :	Highly soluble
Log S (Ali) :	0.12
Solubility :	185.0 mg/ml ; 1.31 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	81.6 mg/ml ; 0.578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

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

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