Canonical Smiles : C1=C(C=C(C(=C1O)O)O)C(=O)Occ2C(C(C(C(O2)Oc(=O)C3=Cc(=C(C(=C3)O)O)O)Oc(=O)C4=Cc(=C(C(=C4)O)O)O)Oc(=O)C5=Cc(=C(C(=C5)O)O)O)Oc(=O)C6=Cc(=C(C(=C6)O)O)O
Inchi Key : Qjynzeyhsmrwbk-Nikimhbisa-N
IUPAC : [(2R,3R,4S,5R,6S)-3,4,5,6-Tetrakis[(3,4,5-Trihydroxybenzoyl)Oxy]Oxan-2-Yl]Methyl 3,4,5-Trihydroxybenzoate
Pubchem ID : 65238
Smiles : O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 940.12
Volume : 842.17
Density : 1.116
nHA : 26
nHD : 15
nRot : 16
nRing : 6
Max Ring : 6
nHet: 26
fChar : 0
nRig : 41
Flexibility : 0.39
Stereo Centers : 5
TPSA : 444.18
logS : -1.682
logP: 2.17
logD7.4 : 1.545
ABSORPTION
Caco-2 Permeability : -7.222
MDCK Permeability : 0.00000829054
Pgp-inhibitor : 0.328
Pgp-substrate : 0
HIA : 0.999
F20% : 1
F30% : 1
DISTRIBUTION
PPB : 0.833234
VD : 0.289
BBB Penetration : 0.001
Fu : 0.33342
METABOLISM
CYP 1A2 inhibitor : 0.499
CYP 1A2 substrate : 0.004
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.011
CYP 2C9 inhibitor : 0.243
CYP 2C9 substrate : 0.009
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.052
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.002
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MEDICINAL CHEMISTRY
QED : 0.051
SAscore : 4.753
Fsp : 0.146
MCE-18 : 154.213
NPscore : 0.617
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.049
H-HT : 0.051
DILI : 0.983
AMES Toxicity : 0.037
Rat Oral Acute Toxicity : 0
FDAMDD : 0.004
Skin Sensitization : 0.975
Carcinogencity : 0.009
Eye Corrosion : 0.003
Eye Irritation : 0.96
Respiratory Toxicity : 0
Bioconcentration Factor : 0.557
IGC50 : 4.041
LC50FM : 4.723
LC50DM : 5.744
NR-AR : 0.001
NR-AR-LBD: 0.024
NR-AhR : 0.568
NR-Aromatase : 0.332
NR-ER : 0.661
NR-ER-LBD : 0.998
NR-PPAR-gamma : 0.339
SR-ARE : 0.06
SR-ATAD5 : 0.123
SR-HSE : 0.989
SR-MMP : 0.987
SR-p53 : 0.884
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 4
EXCRETION
CL : 14.481
t1/2 : 0.985
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