Canonical Smiles : COC1=CC(=C2C(=C1)OC3C(OC4=CC(=C(C=C4C3(C2=O)O)OC)OC)O)O
Inchi Key : CJIMGNHPOXRALG-UHFFFAOYSA-N
IUPAC : 6,11,12a-trihydroxy-2,3,9-trimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12-one
Pubchem ID : 44257416
Smiles : COc1cc(O)c2c(c1)OC1C(O)Oc3cc(OC)c(OC)cc3C1(O)C2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 390.1
Volume : 363.611
Density : 1.073
nHA : 9
nHD : 3
nRot : 3
nRing : 4
Max Ring : 18
nHet: 9
fChar : 0
nRig : 22
Flexibility : 0.136
Stereo Centers : 3
TPSA : 123.91
logS : -3.728
logP: 1.917
logD7.4 : 2.221
ABSORPTION
Caco-2 Permeability : -5.617
MDCK Permeability : 0.0000204438
Pgp-inhibitor : 0.168
Pgp-substrate : 0.089
HIA : 0.152
F20% : 0.005
F30% : 0.025
DISTRIBUTION
PPB : 0.776595
VD : 0.884
BBB Penetration : 0.298
Fu : 0.177579
METABOLISM
CYP 1A2 inhibitor : 0.067
CYP 1A2 substrate : 0.739
CYP 2C19 inhibitor : 0.063
CYP 2C19 substrate : 0.874
CYP 2C9 inhibitor : 0.054
CYP 2C9 substrate : 0.761
CYP 2D6 inhibitor : 0.145
CYP 2D6 substrate : 0.796
CYP 3A4 inhibitor : 0.166
CYP 3A4 substrate : 0.597
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MEDICINAL CHEMISTRY
QED : 0.703
SAscore : 3.859
Fsp : 0.316
MCE-18 : 84.24
NPscore : 1.793
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.021
H-HT : 0.149
DILI : 0.483
AMES Toxicity : 0.327
Rat Oral Acute Toxicity : 0.092
FDAMDD : 0.137
Skin Sensitization : 0.235
Carcinogencity : 0.026
Eye Corrosion : 0.003
Eye Irritation : 0.024
Respiratory Toxicity : 0.17
Bioconcentration Factor : 1.139
IGC50 : 4.251
LC50FM : 5.244
LC50DM : 5.977
NR-AR : 0.024
NR-AR-LBD: 0.172
NR-AhR : 0.803
NR-Aromatase : 0.741
NR-ER : 0.173
NR-ER-LBD : 0.022
NR-PPAR-gamma : 0.31
SR-ARE : 0.255
SR-ATAD5 : 0.855
SR-HSE : 0.057
SR-MMP : 0.713
SR-p53 : 0.936
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.426
t1/2 : 0.364
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