5-Methoxy-2-(methylthio)pyrimidin-4-ol

Introduction

CAS No. :	1671-08-5	MDL No. :	MFCD00184817
Formula :	C6H8N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PCFMDDLVLHIRNK-UHFFFAOYSA-N
M.W :	172.20	Pubchem ID :	222671
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.27
TPSA :	80.54 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	0.94
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.81
Solubility :	2.67 mg/ml ; 0.0155 mol/l
Class :	Very soluble
Log S (Ali) :	-2.28
Solubility :	0.903 mg/ml ; 0.00525 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	3.45 mg/ml ; 0.02 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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