Canonical Smiles : CC1=CC=CC=C1CC2(C(C(C(OC2OC3=CC=C(C=C3)CCC(=O)C4=C(C=C(C=C4O)O)O)CO)O)O)O
Inchi Key : MPCXGMVZSMMOLW-UHFFFAOYSA-N
IUPAC : 3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)-3-[(2-methylphenyl)methyl]oxan-2-yl]oxyphenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
Pubchem ID : 155886410
Smiles : CC1=CC=CC=C1CC2(C(C(C(OC2OC3=CC=C(C=C3)CCC(=O)C4=C(C=C(C=C4O)O)O)CO)O)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 540.2
Volume : 537.452
Density : 1.005
nHA : 10
nHD : 7
nRot : 9
nRing : 4
Max Ring : 6
nHet: 10
fChar : 0
nRig : 25
Flexibility : 0.36
Stereo Centers : 5
TPSA : 177.14
logS : -3.969
logP: 3.341
logD7.4 : 2.756
ABSORPTION
Caco-2 Permeability : -6.043
MDCK Permeability : 0.00000427092
Pgp-inhibitor : 0.013
Pgp-substrate : 0.01
HIA : 0.944
F20% : 0.981
F30% : 0.998
DISTRIBUTION
PPB : 0.986161
VD : 0.937
BBB Penetration : 0.029
Fu : 0.0111389
METABOLISM
CYP 1A2 inhibitor : 0.515
CYP 1A2 substrate : 0.091
CYP 2C19 inhibitor : 0.268
CYP 2C19 substrate : 0.061
CYP 2C9 inhibitor : 0.545
CYP 2C9 substrate : 0.744
CYP 2D6 inhibitor : 0.935
CYP 2D6 substrate : 0.795
CYP 3A4 inhibitor : 0.604
CYP 3A4 substrate : 0.178
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MEDICINAL CHEMISTRY
QED : 0.198
SAscore : 4.174
Fsp : 0.345
MCE-18 : 91.179
NPscore : 1.257
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.088
H-HT : 0.065
DILI : 0.87
AMES Toxicity : 0.817
Rat Oral Acute Toxicity : 0.061
FDAMDD : 0.03
Skin Sensitization : 0.7
Carcinogencity : 0.886
Eye Corrosion : 0.003
Eye Irritation : 0.018
Respiratory Toxicity : 0.038
Bioconcentration Factor : 0.767
IGC50 : 4.87
LC50FM : 5.469
LC50DM : 5.466
NR-AR : 0.116
NR-AR-LBD: 0.26
NR-AhR : 0.723
NR-Aromatase : 0.912
NR-ER : 0.596
NR-ER-LBD : 0.583
NR-PPAR-gamma : 0.903
SR-ARE : 0.23
SR-ATAD5 : 0.127
SR-HSE : 0.611
SR-MMP : 0.924
SR-p53 : 0.816
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.576
t1/2 : 0.437
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