1,3-Dimethyl-1H-purine-2,6(3H,9H)-dione

Introduction

CAS No. :	58-55-9	MDL No. :	MFCD00079619
Formula :	C7H8N4O2	Boiling Point :	-
Linear Structure Formula :	(C5H2N4)O2(CH3)2	InChI Key :	ZFXYFBGIUFBOJW-UHFFFAOYSA-N
M.W :	180.16	Pubchem ID :	2153
Synonyms :	1,3-Dimethylxanthine;Theo-24;NSC 2066	Chemical Name :	1,3-Dimethyl-1H-purine-2,6(3H,9H)-dione

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.14
TPSA :	72.68 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) :	-7.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	-1.04
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	-0.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	4.85 mg/ml ; 0.0269 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	10.3 mg/ml ; 0.0571 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.1
Solubility :	14.2 mg/ml ; 0.0789 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P263-P260-P270-P202-P201-P264-P280-P308+P311-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301-H360-H362-H370-H372	Packing Group:	Ⅲ
GHS Pictogram:

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