5-Methyl-2-(methylthio)pyrimidin-4(3H)-one

Introduction

CAS No. :	20651-30-3	MDL No. :	MFCD00194961
Formula :	C6H8N2OS	Boiling Point :	No data available
Linear Structure Formula :	CH3SC4H2N2OCH3	InChI Key :	TVPRITKRWWSQFW-UHFFFAOYSA-N
M.W :	156.21	Pubchem ID :	240575
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	41.54
TPSA :	71.05 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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	0.59
Log Po/w (WLOGP) :	0.8
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	4.32 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (Ali) :	-1.66
Solubility :	3.45 mg/ml ; 0.0221 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.43
Solubility :	0.58 mg/ml ; 0.00372 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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