Canonical Smiles : C1C2C3C(C(C(O2)C(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=O)C7(C(C6C8=C(O7)C(=C(C=C8C(=O)O3)O)O)(O)O)O)O
Inchi Key : BEAQEKRAXFQCBO-UHFFFAOYSA-N
IUPAC : 6,7,8,11,12,13,25,26,30,30,31,37-dodecahydroxy-17,21,36,38,39-pentaoxaoctacyclo[18.16.1.12,19.127,31.04,9.010,15.023,28.029,34]nonatriaconta-4,6,8,10,12,14,23,25,27,33-decaene-3,16,22,32,35-pentone
Pubchem ID : 131752596
Smiles : O=C1OC2C3OC(COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C3=O)C(OC(=O)c3cc(O)c(O)c4c3C3=C1CC(=O)C(O)(O4)C3(O)O)C2O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 784.08
Volume : 682.006
Density : 1.15
nHA : 22
nHD : 12
nRot : 0
nRing : 8
Max Ring : 34
nHet: 22
fChar : 0
nRig : 51
Flexibility : 0
Stereo Centers : 6
TPSA : 374.26
logS : -2.403
logP: 1.055
logD7.4 : 0.318
ABSORPTION
Caco-2 Permeability : -6.906
MDCK Permeability : 0.00000758226
Pgp-inhibitor : 0.627
Pgp-substrate : 0.198
HIA : 0.991
F20% : 1
F30% : 1
DISTRIBUTION
PPB : 0.836045
VD : 0.626
BBB Penetration : 0.002
Fu : 0.230237
METABOLISM
CYP 1A2 inhibitor : 0.019
CYP 1A2 substrate : 0.02
CYP 2C19 inhibitor : 0.011
CYP 2C19 substrate : 0.034
CYP 2C9 inhibitor : 0.118
CYP 2C9 substrate : 0.019
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.073
CYP 3A4 inhibitor : 0.034
CYP 3A4 substrate : 0.061
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MEDICINAL CHEMISTRY
QED : 0.051
SAscore : 7.291
Fsp : 0.265
MCE-18 : 194.86
NPscore : 1.654
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 4
BMS Rule : 2
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.029
H-HT : 0.051
DILI : 0.994
AMES Toxicity : 0.232
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.006
Skin Sensitization : 0.687
Carcinogencity : 0.013
Eye Corrosion : 0.003
Eye Irritation : 0.195
Respiratory Toxicity : 0.007
Bioconcentration Factor : 0.768
IGC50 : 3.855
LC50FM : 4.913
LC50DM : 5.654
NR-AR : 0
NR-AR-LBD: 0.041
NR-AhR : 0.483
NR-Aromatase : 0.344
NR-ER : 0.396
NR-ER-LBD : 0.854
NR-PPAR-gamma : 0.122
SR-ARE : 0.404
SR-ATAD5 : 0.462
SR-HSE : 0.101
SR-MMP : 0.963
SR-p53 : 0.987
Acute/Aquatic Toxicity Rule : 7
Genotoxic Carcinogenicity Rule : 4
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 15
Non Biodegradable Rule : 3
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 5
EXCRETION
CL : 2.401
t1/2 : 0.44
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