Canonical Smiles : Cn1C=Nc2=C1C(=O)N(C(=O)N2C)C
Inchi Key : Ryyvlzvuvijvgh-Uhfffaoysa-N
IUPAC : 1,3,7-Trimethylpurine-2,6-Dione
Pubchem ID : 2519
Smiles : Cn1c(=O)c2c(ncn2C)n(C)c1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 194.08
Volume : 180.833
Density : 1.073
nHA : 6
nHD : 0
nRot : 0
nRing : 2
Max Ring : 9
nHet: 6
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 0
TPSA : 61.82
logS : -0.883
logP: 0.048
logD7.4 : 0.1
ABSORPTION
Caco-2 Permeability : -5.277
MDCK Permeability : 0.0000101572
Pgp-inhibitor : 0.359
Pgp-substrate : 0.751
HIA : 0.011
F20% : 0.003
F30% : 0.034
DISTRIBUTION
PPB : 0.553201
VD : 1.68
BBB Penetration : 0.929
Fu : 0.486807
METABOLISM
CYP 1A2 inhibitor : 0.135
CYP 1A2 substrate : 0.974
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.312
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.545
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.144
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.716
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MEDICINAL CHEMISTRY
QED : 0.538
SAscore : 2.298
Fsp : 0.375
MCE-18 : 13
NPscore : -1.087
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.472
DILI : 0.075
AMES Toxicity : 0.051
Rat Oral Acute Toxicity : 0.718
FDAMDD : 0.013
Skin Sensitization : 0.029
Carcinogencity : 0.039
Eye Corrosion : 0.004
Eye Irritation : 0.164
Respiratory Toxicity : 0.497
Bioconcentration Factor : 0.472
IGC50 : 2.869
LC50FM : 3.229
LC50DM : 3.205
NR-AR : 0.002
NR-AR-LBD: 0.001
NR-AhR : 0.057
NR-Aromatase : 0.004
NR-ER : 0.057
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.004
SR-ARE : 0.01
SR-ATAD5 : 0.003
SR-HSE : 0.004
SR-MMP : 0.003
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.83
t1/2 : 0.774
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