2-Mercapto-3-methyl-3H-purin-6(9H)-one

Introduction

CAS No. :	28139-02-8	MDL No. :	MFCD22195492
Formula :	C6H6N4OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULLBFNHCWKVCBA-UHFFFAOYSA-N
M.W :	182.20	Pubchem ID :	3032845
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.66
TPSA :	102.37 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) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.11
Log Po/w (XLOGP3) :	0.26
Log Po/w (WLOGP) :	-0.05
Log Po/w (MLOGP) :	-0.12
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	0.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	3.73 mg/ml ; 0.0205 mol/l
Class :	Very soluble
Log S (Ali) :	-1.97
Solubility :	1.95 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.75
Solubility :	3.27 mg/ml ; 0.0179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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