2-(Methylthio)pyrimidine-4,6-diol

Introduction

CAS No. :	1979-98-2	MDL No. :	MFCD00006087
Formula :	C5H6N2O2S	Boiling Point :	-
Linear Structure Formula :	C4HN2(SCH3)(OH)2	InChI Key :	-
M.W :	158.18	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.8
TPSA :	91.54 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) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	0.61
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	0.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.35 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-2.51
Solubility :	0.487 mg/ml ; 0.00308 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.99
Solubility :	16.3 mg/ml ; 0.103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

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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