Canonical Smiles : COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC4C(C(C(C(O4)CO)O)O)O)O
Inchi Key : MPUCOEGUJZQKTC-KLERPNLGSA-N
IUPAC : 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Pubchem ID : 44259790
Smiles : COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC4C(C(C(C(O4)CO)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 508.12
Volume : 465.32
Density : 1.092
nHA : 13
nHD : 7
nRot : 6
nRing : 4
Max Ring : 10
nHet: 13
fChar : 0
nRig : 24
Flexibility : 0.25
Stereo Centers : 5
TPSA : 208.74
logS : -3.914
logP: -0.066
logD7.4 : 0.958
ABSORPTION
Caco-2 Permeability : -6.176
MDCK Permeability : 0.0000200765
Pgp-inhibitor : 0.052
Pgp-substrate : 0.961
HIA : 0.789
F20% : 0.022
F30% : 0.739
DISTRIBUTION
PPB : 0.788294
VD : 0.963
BBB Penetration : 0.073
Fu : 0.229266
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.295
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.31
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.194
CYP 3A4 inhibitor : 0.061
CYP 3A4 substrate : 0.02
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MEDICINAL CHEMISTRY
QED : 0.23
SAscore : 4.066
Fsp : 0.348
MCE-18 : 93.032
NPscore : 2.03
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.086
DILI : 0.98
AMES Toxicity : 0.754
Rat Oral Acute Toxicity : 0.063
FDAMDD : 0.012
Skin Sensitization : 0.055
Carcinogencity : 0.034
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.026
Bioconcentration Factor : 0.986
IGC50 : 3.683
LC50FM : 4.22
LC50DM : 5.841
NR-AR : 0.549
NR-AR-LBD: 0.265
NR-AhR : 0.862
NR-Aromatase : 0.835
NR-ER : 0.153
NR-ER-LBD : 0.023
NR-PPAR-gamma : 0.942
SR-ARE : 0.314
SR-ATAD5 : 0.695
SR-HSE : 0.29
SR-MMP : 0.698
SR-p53 : 0.904
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.46
t1/2 : 0.826
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