Canonical Smiles : COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O
Inchi Key : LFEUICHQZGNOHD-RECXWPGBSA-N
IUPAC : 5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Pubchem ID : 5280781
Smiles : COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 446.12
Volume : 421.653
Density : 1.058
nHA : 10
nHD : 5
nRot : 5
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.208
Stereo Centers : 5
TPSA : 159.05
logS : -3.904
logP: 0.869
logD7.4 : 1.857
ABSORPTION
Caco-2 Permeability : -5.785
MDCK Permeability : 0.0000360786
Pgp-inhibitor : 0.002
Pgp-substrate : 0.493
HIA : 0.698
F20% : 0.009
F30% : 0.916
DISTRIBUTION
PPB : 0.831824
VD : 0.815
BBB Penetration : 0.241
Fu : 0.0996448
METABOLISM
CYP 1A2 inhibitor : 0.06
CYP 1A2 substrate : 0.099
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.074
CYP 2C9 inhibitor : 0.03
CYP 2C9 substrate : 0.691
CYP 2D6 inhibitor : 0.492
CYP 2D6 substrate : 0.619
CYP 3A4 inhibitor : 0.093
CYP 3A4 substrate : 0.048
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MEDICINAL CHEMISTRY
QED : 0.37
SAscore : 3.759
Fsp : 0.318
MCE-18 : 83.621
NPscore : 1.736
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.053
H-HT : 0.055
DILI : 0.725
AMES Toxicity : 0.564
Rat Oral Acute Toxicity : 0.066
FDAMDD : 0.034
Skin Sensitization : 0.065
Carcinogencity : 0.74
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.035
Bioconcentration Factor : 0.895
IGC50 : 4.187
LC50FM : 5.186
LC50DM : 6.091
NR-AR : 0.162
NR-AR-LBD: 0.085
NR-AhR : 0.834
NR-Aromatase : 0.666
NR-ER : 0.227
NR-ER-LBD : 0.041
NR-PPAR-gamma : 0.782
SR-ARE : 0.421
SR-ATAD5 : 0.164
SR-HSE : 0.075
SR-MMP : 0.354
SR-p53 : 0.835
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.582
t1/2 : 0.24
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