Canonical Smiles : COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=O)C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)[O-]
Inchi Key : LLHVQDWTNVJRDD-OUUKCGNVSA-M
IUPAC : 4-[5-hydroxy-7-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]-2-methoxyphenolate
Pubchem ID : 122706400
Smiles : COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=O)C=C3O2)O)OC4C(C(C(C(O4)CO)O)O)O)[O-]
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 462.12
Volume : 430.443
Density : 1.074
nHA : 11
nHD : 6
nRot : 5
nRing : 4
Max Ring : 10
nHet: 11
fChar : 0
nRig : 24
Flexibility : 0.208
Stereo Centers : 5
TPSA : 179.28
logS : -3.957
logP: 0.179
logD7.4 : 1.102
ABSORPTION
Caco-2 Permeability : -5.99
MDCK Permeability : 0.0000407177
Pgp-inhibitor : 0.006
Pgp-substrate : 0.961
HIA : 0.788
F20% : 0.054
F30% : 0.998
DISTRIBUTION
PPB : 0.794359
VD : 0.792
BBB Penetration : 0.191
Fu : 0.150956
METABOLISM
CYP 1A2 inhibitor : 0.053
CYP 1A2 substrate : 0.08
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.219
CYP 2D6 inhibitor : 0.033
CYP 2D6 substrate : 0.265
CYP 3A4 inhibitor : 0.043
CYP 3A4 substrate : 0.038
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MEDICINAL CHEMISTRY
QED : 0.301
SAscore : 4.116
Fsp : 0.318
MCE-18 : 86.966
NPscore : 1.695
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.016
H-HT : 0.099
DILI : 0.975
AMES Toxicity : 0.727
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.017
Skin Sensitization : 0.02
Carcinogencity : 0.161
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.036
Bioconcentration Factor : 0.918
IGC50 : 4.549
LC50FM : 5.556
LC50DM : 5.642
NR-AR : 0.137
NR-AR-LBD: 0.356
NR-AhR : 0.801
NR-Aromatase : 0.876
NR-ER : 0.285
NR-ER-LBD : 0.018
NR-PPAR-gamma : 0.92
SR-ARE : 0.272
SR-ATAD5 : 0.583
SR-HSE : 0.209
SR-MMP : 0.606
SR-p53 : 0.754
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.72
t1/2 : 0.559
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