Canonical Smiles : C1C(C(C(O1)Oc2C(C(C(Oc2Oc3=Cc=C(C=C3)C=Cc(=O)C4=C(C=C(C=C4)O)O)Co)O)O)O)(Co)O
Inchi Key : Vmmvzvpayfznbm-Fpygclrlsa-N
IUPAC : (E)-3-[4-[3-[3,4-Dihydroxy-4-(Hydroxymethyl)Oxolan-2-Yl]Oxy-4,5-Dihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxyphenyl]-1-(2,4-Dihydroxyphenyl)Prop-2-En-1-One
Pubchem ID : 6475724
Smiles : O=C(C=Cc1ccc(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)cc1)c1ccc(O)cc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 550.17
Volume : 517.208
Density : 1.064
nHA : 13
nHD : 8
nRot : 9
nRing : 4
Max Ring : 6
nHet: 13
fChar : 0
nRig : 25
Flexibility : 0.36
Stereo Centers : 8
TPSA : 215.83
logS : -2.34
logP: -0.117
logD7.4 : 0.59
ABSORPTION
Caco-2 Permeability : -6.318
MDCK Permeability : 0.0000137267
Pgp-inhibitor : 0.002
Pgp-substrate : 0.866
HIA : 0.929
F20% : 0.789
F30% : 0.999
DISTRIBUTION
PPB : 0.936435
VD : 0.506
BBB Penetration : 0.467
Fu : 0.0628128
METABOLISM
CYP 1A2 inhibitor : 0.031
CYP 1A2 substrate : 0.031
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.057
CYP 2C9 inhibitor : 0.003
CYP 2C9 substrate : 0.186
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.177
CYP 3A4 inhibitor : 0.097
CYP 3A4 substrate : 0.066
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MEDICINAL CHEMISTRY
QED : 0.134
SAscore : 4.505
Fsp : 0.423
MCE-18 : 97.622
NPscore : 1.946
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.073
H-HT : 0.151
DILI : 0.772
AMES Toxicity : 0.745
Rat Oral Acute Toxicity : 0.083
FDAMDD : 0.01
Skin Sensitization : 0.258
Carcinogencity : 0.749
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.049
Bioconcentration Factor : 0.664
IGC50 : 4.815
LC50FM : 5.99
LC50DM : 5.043
NR-AR : 0.007
NR-AR-LBD: 0.797
NR-AhR : 0.777
NR-Aromatase : 0.94
NR-ER : 0.227
NR-ER-LBD : 0.051
NR-PPAR-gamma : 0.415
SR-ARE : 0.854
SR-ATAD5 : 0.866
SR-HSE : 0.784
SR-MMP : 0.954
SR-p53 : 0.967
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 6
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.813
t1/2 : 0.531
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