Canonical Smiles : COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
Inchi Key : DCERMUGUBKSKBM-UHFFFAOYSA-N
IUPAC : 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one
Pubchem ID : 189520
Smiles : COc1cc2ccc(=O)oc2cc1OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 486.14
Volume : 438.637
Density : 1.108
nHA : 13
nHD : 6
nRot : 7
nRing : 4
Max Ring : 10
nHet: 13
fChar : 0
nRig : 23
Flexibility : 0.304
Stereo Centers : 8
TPSA : 197.74
logS : -1.126
logP: -1.269
logD7.4 : -0.116
ABSORPTION
Caco-2 Permeability : -6.204
MDCK Permeability : 0.000089388
Pgp-inhibitor : 0
Pgp-substrate : 0.984
HIA : 0.958
F20% : 0.918
F30% : 0.995
DISTRIBUTION
PPB : 0.340001
VD : 0.405
BBB Penetration : 0.482
Fu : 0.408521
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.657
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.115
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.106
CYP 2D6 inhibitor : 0.004
CYP 2D6 substrate : 0.163
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.028
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MEDICINAL CHEMISTRY
QED : 0.224
SAscore : 4.485
Fsp : 0.571
MCE-18 : 95.727
NPscore : 2.102
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.16
H-HT : 0.159
DILI : 0.721
AMES Toxicity : 0.22
Rat Oral Acute Toxicity : 0.064
FDAMDD : 0.005
Skin Sensitization : 0.022
Carcinogencity : 0.71
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.004
Bioconcentration Factor : 0.653
IGC50 : 3.126
LC50FM : 1.976
LC50DM : 4.587
NR-AR : 0.435
NR-AR-LBD: 0.403
NR-AhR : 0.023
NR-Aromatase : 0.833
NR-ER : 0.106
NR-ER-LBD : 0.025
NR-PPAR-gamma : 0.12
SR-ARE : 0.298
SR-ATAD5 : 0.819
SR-HSE : 0.02
SR-MMP : 0.061
SR-p53 : 0.889
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.572
t1/2 : 0.452
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