3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione

Introduction

CAS No. :	83-67-0	MDL No. :	MFCD00022830
Formula :	C7H8N4O2	Boiling Point :	-
Linear Structure Formula :	CH3NC(O)NHC(O)CC(N(CH3)CHN)	InChI Key :	YAPQBXQYLJRXSA-UHFFFAOYSA-N
M.W :	180.16	Pubchem ID :	5429
Synonyms :	3,7-Dimethylxanthine;Diurobromine;xantheose;Thesal;Thesodate;Theostene;Theosalvose;Santheose;Teobromin;SC-15090;NSC 5039	Chemical Name :	3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-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) :	-7.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	-0.78
Log Po/w (WLOGP) :	-1.04
Log Po/w (MLOGP) :	-0.52
Log Po/w (SILICOS-IT) :	0.12
Consensus Log Po/w :	-0.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.98
Solubility :	19.0 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (Ali) :	-0.27
Solubility :	97.2 mg/ml ; 0.539 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 :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P264-P301+P312-P305+P351+P338-P308+P313	UN#:	N/A
Hazard Statements:	H302-H319-H351	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine