Canonical Smiles : C1C(C(Oc(=O)C2=Cc(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)O)Oc(=O)C4=Cc(=C(C(=C4)O)O)O)O
Inchi Key : Xkvyzllwkhgkmt-Uhfffaoysa-N
IUPAC : [1-(3,4,5,11,17,18,19-Heptahydroxy-8,14-Dioxo-9,13-Dioxatricyclo[13.4.0.02,7]Nonadeca-1(19),2,4,6,15,17-Hexaen-10-Yl)-2-Hydroxy-3-Oxopropyl] 3,4,5-Trihydroxybenzoate
Pubchem ID : 471119
Smiles : O=C(OC(C(=O)CO)C1OC(=O)c2cc(O)c(O)c(O)c2-c2c(cc(O)c(O)c2O)C(=O)OCC1O)c1cc(O)c(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 634.08
Volume : 565.272
Density : 1.122
nHA : 18
nHD : 11
nRot : 6
nRing : 4
Max Ring : 19
nHet: 18
fChar : 0
nRig : 31
Flexibility : 0.194
Stereo Centers : 3
TPSA : 318.5
logS : -2.685
logP: 0.467
logD7.4 : 0.099
ABSORPTION
Caco-2 Permeability : -6.856
MDCK Permeability : 0.00000558597
Pgp-inhibitor : 0.104
Pgp-substrate : 0.015
HIA : 0.979
F20% : 1
F30% : 1
DISTRIBUTION
PPB : 0.87843
VD : 0.517
BBB Penetration : 0.006
Fu : 0.214411
METABOLISM
CYP 1A2 inhibitor : 0.104
CYP 1A2 substrate : 0.008
CYP 2C19 inhibitor : 0.008
CYP 2C19 substrate : 0.024
CYP 2C9 inhibitor : 0.226
CYP 2C9 substrate : 0.039
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.095
CYP 3A4 inhibitor : 0.037
CYP 3A4 substrate : 0.007
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MEDICINAL CHEMISTRY
QED : 0.096
SAscore : 5.006
Fsp : 0.185
MCE-18 : 105.188
NPscore : 1.231
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 4
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.114
H-HT : 0.039
DILI : 0.974
AMES Toxicity : 0.07
Rat Oral Acute Toxicity : 0
FDAMDD : 0.005
Skin Sensitization : 0.915
Carcinogencity : 0.006
Eye Corrosion : 0.003
Eye Irritation : 0.912
Respiratory Toxicity : 0.005
Bioconcentration Factor : 0.848
IGC50 : 3.718
LC50FM : 4.782
LC50DM : 5.612
NR-AR : 0
NR-AR-LBD: 0.012
NR-AhR : 0.61
NR-Aromatase : 0.084
NR-ER : 0.414
NR-ER-LBD : 0.772
NR-PPAR-gamma : 0.215
SR-ARE : 0.023
SR-ATAD5 : 0.072
SR-HSE : 0.393
SR-MMP : 0.887
SR-p53 : 0.626
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 10
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 4
EXCRETION
CL : 10.264
t1/2 : 0.987
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