Canonical Smiles : COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
Inchi Key : JGUZGNYPMHHYRK-UHFFFAOYSA-N
IUPAC : 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one
Pubchem ID : 5281691
Smiles : COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 316.06
Volume : 300.063
Density : 1.053
nHA : 7
nHD : 4
nRot : 2
nRing : 3
Max Ring : 10
nHet: 7
fChar : 0
nRig : 18
Flexibility : 0.111
Stereo Centers : 0
TPSA : 120.36
logS : -3.712
logP: 2.883
logD7.4 : 2.334
ABSORPTION
Caco-2 Permeability : -5.109
MDCK Permeability : 0.00000930969
Pgp-inhibitor : 0.032
Pgp-substrate : 0.013
HIA : 0.02
F20% : 0.011
F30% : 0.98
DISTRIBUTION
PPB : 0.963008
VD : 0.611
BBB Penetration : 0.005
Fu : 0.0811179
METABOLISM
CYP 1A2 inhibitor : 0.949
CYP 1A2 substrate : 0.673
CYP 2C19 inhibitor : 0.084
CYP 2C19 substrate : 0.049
CYP 2C9 inhibitor : 0.628
CYP 2C9 substrate : 0.765
CYP 2D6 inhibitor : 0.482
CYP 2D6 substrate : 0.307
CYP 3A4 inhibitor : 0.284
CYP 3A4 substrate : 0.085
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MEDICINAL CHEMISTRY
QED : 0.535
SAscore : 2.456
Fsp : 0.062
MCE-18 : 19
NPscore : 1.44
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.067
H-HT : 0.08
DILI : 0.979
AMES Toxicity : 0.693
Rat Oral Acute Toxicity : 0.085
FDAMDD : 0.471
Skin Sensitization : 0.874
Carcinogencity : 0.058
Eye Corrosion : 0.006
Eye Irritation : 0.928
Respiratory Toxicity : 0.111
Bioconcentration Factor : 1.118
IGC50 : 4.438
LC50FM : 5.364
LC50DM : 5.501
NR-AR : 0.012
NR-AR-LBD: 0.13
NR-AhR : 0.959
NR-Aromatase : 0.906
NR-ER : 0.813
NR-ER-LBD : 0.93
NR-PPAR-gamma : 0.97
SR-ARE : 0.808
SR-ATAD5 : 0.686
SR-HSE : 0.452
SR-MMP : 0.939
SR-p53 : 0.921
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 7
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 6.991
t1/2 : 0.912
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