Canonical Smiles : Cn1C=Nc2=C1C(=O)Nc(=O)N2C
Inchi Key : Yapqbxqyljrxsa-Uhfffaoysa-N
IUPAC : 3,7-Dimethylpurine-2,6-Dione
Pubchem ID : 5429
Smiles : Cn1cnc2c1c(=O)[nH]c(=O)n2C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 180.06
Volume : 163.537
Density : 1.101
nHA : 6
nHD : 1
nRot : 0
nRing : 2
Max Ring : 9
nHet: 6
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 0
TPSA : 72.68
logS : -2.504
logP: -0.623
logD7.4 : -0.239
ABSORPTION
Caco-2 Permeability : -5.332
MDCK Permeability : 0.00000829552
Pgp-inhibitor : 0
Pgp-substrate : 0.622
HIA : 0.042
F20% : 0.008
F30% : 0.036
DISTRIBUTION
PPB : 0.351455
VD : 1.386
BBB Penetration : 0.773
Fu : 0.643338
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.976
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.235
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.104
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.131
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MEDICINAL CHEMISTRY
QED : 0.562
SAscore : 2.472
Fsp : 0.286
MCE-18 : 12
NPscore : -1.114
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 : 0.008
H-HT : 0.659
DILI : 0.96
AMES Toxicity : 0.052
Rat Oral Acute Toxicity : 0.291
FDAMDD : 0.022
Skin Sensitization : 0.04
Carcinogencity : 0.112
Eye Corrosion : 0.003
Eye Irritation : 0.07
Respiratory Toxicity : 0.534
Bioconcentration Factor : 0.325
IGC50 : 2.332
LC50FM : 2.682
LC50DM : 3.419
NR-AR : 0.005
NR-AR-LBD: 0.002
NR-AhR : 0.02
NR-Aromatase : 0.003
NR-ER : 0.055
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.002
SR-ARE : 0.011
SR-ATAD5 : 0.005
SR-HSE : 0.002
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 : 5.745
t1/2 : 0.914
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