2-Mercapto-6-methylpyrimidin-4(1H)-one

Introduction

CAS No. :	56-04-2	MDL No. :	MFCD00006040
Formula :	C5H6N2OS	Boiling Point :	-
Linear Structure Formula :	C4HN2(SH)(CH3)(OH)	InChI Key :	HWGBHCRJGXAGEU-UHFFFAOYSA-N
M.W :	142.18	Pubchem ID :	667493
Synonyms :	MTU	Chemical Name :	2-Mercapto-6-methylpyrimidin-4(1H)-one

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.21
TPSA :	80.74 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	-0.17
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	-0.35
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.11
Solubility :	11.1 mg/ml ; 0.078 mol/l
Class :	Very soluble
Log S (Ali) :	-1.07
Solubility :	12.1 mg/ml ; 0.085 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.03
Solubility :	1.32 mg/ml ; 0.00929 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Danger	Class:	9
Precautionary Statements:	P501-P273-P260-P202-P201-P280-P391-P308+P313-P405	UN#:	3077
Hazard Statements:	H302-H350-H411	Packing Group:	Ⅲ
GHS Pictogram:

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