6-Thioxo-6,9-dihydro-1H-purin-2(3H)-one

Introduction

CAS No. :	2002-59-7	MDL No. :	MFCD00143509
Formula :	C5H4N4OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RJOXFJDOUQJOMQ-UHFFFAOYSA-N
M.W :	168.18	Pubchem ID :	1268107
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	41.9
TPSA :	109.42 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) :	-7.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.02
Log Po/w (XLOGP3) :	-0.15
Log Po/w (WLOGP) :	0.31
Log Po/w (MLOGP) :	-0.85
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	6.79 mg/ml ; 0.0404 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	3.41 mg/ml ; 0.0203 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.18
Solubility :	1.12 mg/ml ; 0.00665 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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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