Canonical Smiles : C1=Cc=C(C=C1)C2=Cc(=O)C3=C(C=C(C=C3O2)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)Co)O)O)O)O
Inchi Key : Pijhqwmtzxdyer-Rqukqetfsa-N
IUPAC : 5-Hydroxy-2-Phenyl-7-[(2R,3S,4R,5R,6S)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One
Pubchem ID : 162945211
Smiles : O=c1cc(-c2ccccc2)oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 416.11
Volume : 395.567
Density : 1.052
nHA : 9
nHD : 5
nRot : 4
nRing : 4
Max Ring : 10
nHet: 9
fChar : 0
nRig : 24
Flexibility : 0.167
Stereo Centers : 5
TPSA : 149.82
logS : -3.734
logP: 2.127
logD7.4 : 1.446
ABSORPTION
Caco-2 Permeability : -5.675
MDCK Permeability : 0.0000106381
Pgp-inhibitor : 0.013
Pgp-substrate : 0.977
HIA : 0.47
F20% : 0.746
F30% : 0.999
DISTRIBUTION
PPB : 0.886224
VD : 0.9
BBB Penetration : 0.061
Fu : 0.0844891
METABOLISM
CYP 1A2 inhibitor : 0.521
CYP 1A2 substrate : 0.058
CYP 2C19 inhibitor : 0.031
CYP 2C19 substrate : 0.067
CYP 2C9 inhibitor : 0.084
CYP 2C9 substrate : 0.56
CYP 2D6 inhibitor : 0.138
CYP 2D6 substrate : 0.187
CYP 3A4 inhibitor : 0.028
CYP 3A4 substrate : 0.044
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MEDICINAL CHEMISTRY
QED : 0.406
SAscore : 3.694
Fsp : 0.286
MCE-18 : 80.889
NPscore : 1.83
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.112
H-HT : 0.071
DILI : 0.925
AMES Toxicity : 0.747
Rat Oral Acute Toxicity : 0.027
FDAMDD : 0.019
Skin Sensitization : 0.832
Carcinogencity : 0.66
Eye Corrosion : 0.003
Eye Irritation : 0.207
Respiratory Toxicity : 0.066
Bioconcentration Factor : 0.879
IGC50 : 4.095
LC50FM : 4.877
LC50DM : 5.289
NR-AR : 0.073
NR-AR-LBD: 0.178
NR-AhR : 0.865
NR-Aromatase : 0.858
NR-ER : 0.251
NR-ER-LBD : 0.05
NR-PPAR-gamma : 0.476
SR-ARE : 0.282
SR-ATAD5 : 0.098
SR-HSE : 0.046
SR-MMP : 0.341
SR-p53 : 0.83
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 : 3.066
t1/2 : 0.509
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