2-(Methylthio)-5-nitropyrimidine-4,6-diol

Introduction

CAS No. :	1979-97-1	MDL No. :	MFCD02323207
Formula :	C5H5N3O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LMCNSMCHUYZUFF-UHFFFAOYSA-N
M.W :	203.18	Pubchem ID :	14893043
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.62
TPSA :	137.36 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) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.34
Log Po/w (XLOGP3) :	1.94
Log Po/w (WLOGP) :	0.52
Log Po/w (MLOGP) :	-1.2
Log Po/w (SILICOS-IT) :	-1.49
Consensus Log Po/w :	0.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.53
Solubility :	0.598 mg/ml ; 0.00294 mol/l
Class :	Soluble
Log S (Ali) :	-4.45
Solubility :	0.00723 mg/ml ; 0.0000356 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.39
Solubility :	83.3 mg/ml ; 0.41 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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

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