Canonical Smiles : C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O
Inchi Key : ZFPMFULXUJZHFG-QNDFHXLGSA-N
IUPAC : 7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Pubchem ID : 14730806
Smiles : O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 432.11
Volume : 404.357
Density : 1.069
nHA : 10
nHD : 6
nRot : 4
nRing : 4
Max Ring : 10
nHet: 10
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 5
TPSA : 170.05
logS : -3.804
logP: 0.341
logD7.4 : 1.319
ABSORPTION
Caco-2 Permeability : -6.024
MDCK Permeability : 0.0000492068
Pgp-inhibitor : 0.001
Pgp-substrate : 0.902
HIA : 0.786
F20% : 0.845
F30% : 0.999
DISTRIBUTION
PPB : 0.854913
VD : 0.948
BBB Penetration : 0.199
Fu : 0.19638
METABOLISM
CYP 1A2 inhibitor : 0.069
CYP 1A2 substrate : 0.049
CYP 2C19 inhibitor : 0.022
CYP 2C19 substrate : 0.06
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.717
CYP 2D6 inhibitor : 0.033
CYP 2D6 substrate : 0.28
CYP 3A4 inhibitor : 0.035
CYP 3A4 substrate : 0.03
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MEDICINAL CHEMISTRY
QED : 0.331
SAscore : 3.839
Fsp : 0.286
MCE-18 : 84.259
NPscore : 2.008
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 : 0.07
H-HT : 0.067
DILI : 0.881
AMES Toxicity : 0.6
Rat Oral Acute Toxicity : 0.039
FDAMDD : 0.021
Skin Sensitization : 0.082
Carcinogencity : 0.515
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.036
Bioconcentration Factor : 0.76
IGC50 : 4.159
LC50FM : 4.592
LC50DM : 5.309
NR-AR : 0.018
NR-AR-LBD: 0.292
NR-AhR : 0.919
NR-Aromatase : 0.926
NR-ER : 0.483
NR-ER-LBD : 0.391
NR-PPAR-gamma : 0.757
SR-ARE : 0.587
SR-ATAD5 : 0.466
SR-HSE : 0.422
SR-MMP : 0.828
SR-p53 : 0.866
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 : 3.54
t1/2 : 0.531
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