Canonical Smiles : C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
Inchi Key : FNTJVYCFNVUBOL-ZUGPOPFOSA-N
IUPAC : (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Pubchem ID : 5318759
Smiles : O=C(O)C1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 462.08
Volume : 419.301
Density : 1.102
nHA : 12
nHD : 7
nRot : 4
nRing : 4
Max Ring : 10
nHet: 12
fChar : 0
nRig : 25
Flexibility : 0.16
Stereo Centers : 5
TPSA : 207.35
logS : -4.081
logP: 0.659
logD7.4 : 0.986
ABSORPTION
Caco-2 Permeability : -6.361
MDCK Permeability : 0.0000132442
Pgp-inhibitor : 0
Pgp-substrate : 0.195
HIA : 0.469
F20% : 0.223
F30% : 0.997
DISTRIBUTION
PPB : 0.88597
VD : 0.69
BBB Penetration : 0.03
Fu : 0.110395
METABOLISM
CYP 1A2 inhibitor : 0.05
CYP 1A2 substrate : 0.023
CYP 2C19 inhibitor : 0.024
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0.012
CYP 2C9 substrate : 0.597
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.133
CYP 3A4 inhibitor : 0.042
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.27
SAscore : 3.952
Fsp : 0.238
MCE-18 : 91.385
NPscore : 1.868
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 : 0.011
H-HT : 0.197
DILI : 0.988
AMES Toxicity : 0.318
Rat Oral Acute Toxicity : 0.102
FDAMDD : 0.005
Skin Sensitization : 0.032
Carcinogencity : 0.064
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.024
Bioconcentration Factor : 0.652
IGC50 : 3.63
LC50FM : 4.293
LC50DM : 5.008
NR-AR : 0.277
NR-AR-LBD: 0.576
NR-AhR : 0.791
NR-Aromatase : 0.853
NR-ER : 0.425
NR-ER-LBD : 0.342
NR-PPAR-gamma : 0.945
SR-ARE : 0.171
SR-ATAD5 : 0.14
SR-HSE : 0.103
SR-MMP : 0.289
SR-p53 : 0.695
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 : 1.405
t1/2 : 0.89
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