1,3,7,9-Tetramethyl-1H-purine-2,6,8(3H,7H,9H)-trione

Introduction

CAS No. :	2309-49-1	MDL No. :	MFCD00042781
Formula :	C9H12N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QGDOQULISIQFHQ-UHFFFAOYSA-N
M.W :	224.22	Pubchem ID :	75324
Synonyms :		Chemical Name :	1,3,7,9-Tetramethyl-1H-purine-2,6,8(3H,7H,9H)-trione

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.44
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.77
TPSA :	70.93 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) :	-7.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	-0.19
Log Po/w (WLOGP) :	-1.73
Log Po/w (MLOGP) :	0.06
Log Po/w (SILICOS-IT) :	-0.93
Consensus Log Po/w :	-0.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.53
Solubility :	6.67 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	32.1 mg/ml ; 0.143 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.14
Solubility :	161.0 mg/ml ; 0.719 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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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