(R)-3-((Tetrahydrofuran-2-yl)methyl)-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one

Introduction

CAS No. :	618913-30-7	MDL No. :	MFCD31619279
Formula :	C10H12N4O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RSPDBEVKURKEII-ZCFIWIBFSA-N
M.W :	252.29	Pubchem ID :	10264211
Synonyms :		Chemical Name :	(R)-3-((Tetrahydrofuran-2-yl)methyl)-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.0
TPSA :	107.79 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) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.15
Log Po/w (XLOGP3) :	0.44
Log Po/w (WLOGP) :	0.96
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.89 mg/ml ; 0.0115 mol/l
Class :	Very soluble
Log S (Ali) :	-2.27
Solubility :	1.35 mg/ml ; 0.00535 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	1.03 mg/ml ; 0.0041 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

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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