6-Amino-3-methyl-2-(methylthio)pyrimidin-4(3H)-one

Introduction

CAS No. :	54030-56-7	MDL No. :	MFCD00235002
Formula :	C6H9N3OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LYWPZKCXMFJSGI-UHFFFAOYSA-N
M.W :	171.22	Pubchem ID :	245691
Synonyms :		Chemical Name :	6-Amino-3-methyl-2-(methylthio)pyrimidin-4(3H)-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.88
TPSA :	86.21 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) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	0.09
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.2
Solubility :	10.9 mg/ml ; 0.0638 mol/l
Class :	Very soluble
Log S (Ali) :	-1.29
Solubility :	8.8 mg/ml ; 0.0514 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	9.52 mg/ml ; 0.0556 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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