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-QSOFNFLRSA-N
IUPAC : 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Pubchem ID : 5282102
Smiles : OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)cc4)[C@H](O)[C@@H](O)[C@@H]1O
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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 : -3.998
logP: 0.57
logD7.4 : 0.34
ABSORPTION
Caco-2 Permeability : -6.164
MDCK Permeability : 0.00000906551
Pgp-inhibitor : 0.012
Pgp-substrate : 0.225
HIA : 0.293
F20% : 0.022
F30% : 0.995
DISTRIBUTION
PPB : 0.907978
VD : 0.916
BBB Penetration : 0.025
Fu : 0.1098
METABOLISM
CYP 1A2 inhibitor : 0.234
CYP 1A2 substrate : 0.042
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.053
CYP 2C9 substrate : 0.575
CYP 2D6 inhibitor : 0.306
CYP 2D6 substrate : 0.173
CYP 3A4 inhibitor : 0.101
CYP 3A4 substrate : 0.017
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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 : 0.194
H-HT : 0.112
DILI : 0.978
AMES Toxicity : 0.808
Rat Oral Acute Toxicity : 0.078
FDAMDD : 0.006
Skin Sensitization : 0.514
Carcinogencity : 0.061
Eye Corrosion : 0.003
Eye Irritation : 0.207
Respiratory Toxicity : 0.023
Bioconcentration Factor : 0.763
IGC50 : 3.734
LC50FM : 4.444
LC50DM : 5.244
NR-AR : 0.056
NR-AR-LBD: 0.702
NR-AhR : 0.903
NR-Aromatase : 0.875
NR-ER : 0.731
NR-ER-LBD : 0.883
NR-PPAR-gamma : 0.595
SR-ARE : 0.357
SR-ATAD5 : 0.195
SR-HSE : 0.02
SR-MMP : 0.624
SR-p53 : 0.869
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 : 4.258
t1/2 : 0.888
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