Canonical Smiles : C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
Inchi Key : JPUKWEQWGBDDQB-FOZFMQHWSA-N
IUPAC : 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Pubchem ID : 51521834
Smiles : C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 448.1
Volume : 413.147
Density : 1.085
nHA : 11
nHD : 7
nRot : 4
nRing : 4
Max Ring : 10
nHet: 11
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 5
TPSA : 190.28
logS : -3.878
logP: -0.02
logD7.4 : 1.124
ABSORPTION
Caco-2 Permeability : -6.105
MDCK Permeability : 0.0000143882
Pgp-inhibitor : 0.003
Pgp-substrate : 0.514
HIA : 0.627
F20% : 0.23
F30% : 0.995
DISTRIBUTION
PPB : 0.878203
VD : 0.946
BBB Penetration : 0.074
Fu : 0.146637
METABOLISM
CYP 1A2 inhibitor : 0.07
CYP 1A2 substrate : 0.037
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.621
CYP 2D6 inhibitor : 0.082
CYP 2D6 substrate : 0.187
CYP 3A4 inhibitor : 0.062
CYP 3A4 substrate : 0.018
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MEDICINAL CHEMISTRY
QED : 0.279
SAscore : 3.884
Fsp : 0.286
MCE-18 : 87.63
NPscore : 2.073
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.113
DILI : 0.979
AMES Toxicity : 0.775
Rat Oral Acute Toxicity : 0.111
FDAMDD : 0.011
Skin Sensitization : 0.057
Carcinogencity : 0.095
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.024
Bioconcentration Factor : 0.771
IGC50 : 3.905
LC50FM : 4.732
LC50DM : 5.136
NR-AR : 0.16
NR-AR-LBD: 0.536
NR-AhR : 0.906
NR-Aromatase : 0.938
NR-ER : 0.374
NR-ER-LBD : 0.566
NR-PPAR-gamma : 0.905
SR-ARE : 0.32
SR-ATAD5 : 0.234
SR-HSE : 0.191
SR-MMP : 0.767
SR-p53 : 0.853
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.554
t1/2 : 0.725
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