Canonical Smiles : CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
Inchi Key : AUNGANRZJHBGPY-SCRDCRAPSA-N
IUPAC : 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
Pubchem ID : 493570
Smiles : Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 376.14
Volume : 355.192
Density : 1.059
nHA : 10
nHD : 5
nRot : 5
nRing : 3
Max Ring : 14
nHet: 10
fChar : 0
nRig : 18
Flexibility : 0.278
Stereo Centers : 3
TPSA : 161.56
logS : -3.657
logP: -0.438
logD7.4 : 0.167
ABSORPTION
Caco-2 Permeability : -5.961
MDCK Permeability : 0.00000422179
Pgp-inhibitor : 0.004
Pgp-substrate : 0.961
HIA : 0.104
F20% : 0.017
F30% : 0.494
DISTRIBUTION
PPB : 0.815786
VD : 0.608
BBB Penetration : 0.444
Fu : 0.216886
METABOLISM
CYP 1A2 inhibitor : 0.086
CYP 1A2 substrate : 0.076
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0
CYP 2C9 substrate : 0.148
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.107
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.054
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MEDICINAL CHEMISTRY
QED : 0.328
SAscore : 3.791
Fsp : 0.412
MCE-18 : 42
NPscore : 0.065
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.118
DILI : 0.976
AMES Toxicity : 0.046
Rat Oral Acute Toxicity : 0.025
FDAMDD : 0.682
Skin Sensitization : 0.01
Carcinogencity : 0.034
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.216
Bioconcentration Factor : 0.342
IGC50 : 1.333
LC50FM : 1.877
LC50DM : 4.284
NR-AR : 0.068
NR-AR-LBD: 0.006
NR-AhR : 0.019
NR-Aromatase : 0.005
NR-ER : 0.075
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.003
SR-ARE : 0.042
SR-ATAD5 : 0.013
SR-HSE : 0.006
SR-MMP : 0.348
SR-p53 : 0.596
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 5.667
t1/2 : 0.577
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