Canonical Smiles : CC(C)C=CC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)OC
Inchi Key : FWIXOUMETCCFPO-SOFGYWHQSA-N
IUPAC : 3,8-dihydroxy-10-methoxy-9-[(E)-3-methylbut-1-enyl]-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
Pubchem ID : 5458462
Smiles : COc1cc2oc3c(c(=O)c2c(O)c1C=CC(C)C)C(C=C(C)C)Oc1cc(O)ccc1-3
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 434.17
Volume : 450.403
Density : 0.964
nHA : 6
nHD : 2
nRot : 4
nRing : 4
Max Ring : 18
nHet: 6
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 1
TPSA : 89.13
logS : -3.339
logP: 5.787
logD7.4 : 3.899
ABSORPTION
Caco-2 Permeability : -4.842
MDCK Permeability : 0.0000131212
Pgp-inhibitor : 0.92
Pgp-substrate : 0.076
HIA : 0.027
F20% : 0.004
F30% : 0.043
DISTRIBUTION
PPB : 0.945452
VD : 0.736
BBB Penetration : 0.007
Fu : 0.0829149
METABOLISM
CYP 1A2 inhibitor : 0.283
CYP 1A2 substrate : 0.919
CYP 2C19 inhibitor : 0.935
CYP 2C19 substrate : 0.398
CYP 2C9 inhibitor : 0.921
CYP 2C9 substrate : 0.962
CYP 2D6 inhibitor : 0.681
CYP 2D6 substrate : 0.675
CYP 3A4 inhibitor : 0.405
CYP 3A4 substrate : 0.238
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MEDICINAL CHEMISTRY
QED : 0.493
SAscore : 3.848
Fsp : 0.269
MCE-18 : 79.576
NPscore : 2.192
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.967
DILI : 0.978
AMES Toxicity : 0.779
Rat Oral Acute Toxicity : 0.47
FDAMDD : 0.679
Skin Sensitization : 0.314
Carcinogencity : 0.102
Eye Corrosion : 0.003
Eye Irritation : 0.617
Respiratory Toxicity : 0.811
Bioconcentration Factor : 1.168
IGC50 : 5.216
LC50FM : 7.879
LC50DM : 6.996
NR-AR : 0.008
NR-AR-LBD: 0.496
NR-AhR : 0.982
NR-Aromatase : 0.97
NR-ER : 0.718
NR-ER-LBD : 0.799
NR-PPAR-gamma : 0.866
SR-ARE : 0.944
SR-ATAD5 : 0.856
SR-HSE : 0.818
SR-MMP : 0.965
SR-p53 : 0.985
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.467
t1/2 : 0.149
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