Canonical Smiles : COC1=C(C=C2CC(COC2=C1OC)C3=CC(=O)C(=C(C3=O)OC)OC)O
Inchi Key : JUJPNIDLVJQYEY-UHFFFAOYSA-N
IUPAC : 5-(6-hydroxy-7,8-dimethoxy-3,4-dihydro-2H-chromen-3-yl)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
Pubchem ID : 44257520
Smiles : COC1=C(C=C2CC(COC2=C1OC)C3=CC(=O)C(=C(C3=O)OC)OC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 376.12
Volume : 363.377
Density : 1.035
nHA : 8
nHD : 3
nRot : 5
nRing : 3
Max Ring : 10
nHet: 8
fChar : 0
nRig : 17
Flexibility : 0.294
Stereo Centers : 0
TPSA : 106.84
logS : -3.427
logP: 2.954
logD7.4 : 2.923
ABSORPTION
Caco-2 Permeability : -5.054
MDCK Permeability : 0.0000133927
Pgp-inhibitor : 0.321
Pgp-substrate : 0.001
HIA : 0.053
F20% : 0.003
F30% : 0.002
DISTRIBUTION
PPB : 0.887921
VD : 0.655
BBB Penetration : 0.014
Fu : 0.184691
METABOLISM
CYP 1A2 inhibitor : 0.416
CYP 1A2 substrate : 0.946
CYP 2C19 inhibitor : 0.16
CYP 2C19 substrate : 0.435
CYP 2C9 inhibitor : 0.455
CYP 2C9 substrate : 0.712
CYP 2D6 inhibitor : 0.06
CYP 2D6 substrate : 0.372
CYP 3A4 inhibitor : 0.45
CYP 3A4 substrate : 0.786
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MEDICINAL CHEMISTRY
QED : 0.684
SAscore : 3.212
Fsp : 0.263
MCE-18 : 41.667
NPscore : 1.336
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.349
H-HT : 0.179
DILI : 0.044
AMES Toxicity : 0.054
Rat Oral Acute Toxicity : 0.383
FDAMDD : 0.828
Skin Sensitization : 0.96
Carcinogencity : 0.054
Eye Corrosion : 0.003
Eye Irritation : 0.862
Respiratory Toxicity : 0.369
Bioconcentration Factor : 1.749
IGC50 : 3.08
LC50FM : 4.153
LC50DM : 6.722
NR-AR : 0.005
NR-AR-LBD: 0.018
NR-AhR : 0.886
NR-Aromatase : 0.156
NR-ER : 0.852
NR-ER-LBD : 0.65
NR-PPAR-gamma : 0.061
SR-ARE : 0.729
SR-ATAD5 : 0.383
SR-HSE : 0.783
SR-MMP : 0.934
SR-p53 : 0.822
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.438
t1/2 : 0.776
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