Canonical Smiles : C1=CC(=CC=C1C2C3C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O
Inchi Key : KUTVNHOAKHJJFL-ZSIJVUTGSA-N
IUPAC : (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol
Pubchem ID : 196402
Smiles : C1=CC(=CC=C1C2C3C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 678.19
Volume : 681.079
Density : 0.996
nHA : 9
nHD : 6
nRot : 3
nRing : 10
Max Ring : 24
nHet: 9
fChar : 0
nRig : 51
Flexibility : 0.059
Stereo Centers : 6
TPSA : 149.07
logS : -2.996
logP: 6.165
logD7.4 : 3.972
ABSORPTION
Caco-2 Permeability : -6.044
MDCK Permeability : 0.00000689054
Pgp-inhibitor : 0.452
Pgp-substrate : 0
HIA : 0.929
F20% : 0.561
F30% : 1
DISTRIBUTION
PPB : 0.97042
VD : 1.043
BBB Penetration : 0.002
Fu : 0.0367188
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.692
CYP 2C19 inhibitor : 0.967
CYP 2C19 substrate : 0.087
CYP 2C9 inhibitor : 0.876
CYP 2C9 substrate : 0.997
CYP 2D6 inhibitor : 0.503
CYP 2D6 substrate : 0.899
CYP 3A4 inhibitor : 0.62
CYP 3A4 substrate : 0.779
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MEDICINAL CHEMISTRY
QED : 0.109
SAscore : 4.807
Fsp : 0.143
MCE-18 : 175.5
NPscore : 0.729
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.055
H-HT : 0.055
DILI : 0.25
AMES Toxicity : 0.221
Rat Oral Acute Toxicity : 0.992
FDAMDD : 0.957
Skin Sensitization : 0.578
Carcinogencity : 0.06
Eye Corrosion : 0.003
Eye Irritation : 0.881
Respiratory Toxicity : 0.026
Bioconcentration Factor : 1.689
IGC50 : 6.353
LC50FM : 9.176
LC50DM : 7.731
NR-AR : 0
NR-AR-LBD: 0.566
NR-AhR : 0.882
NR-Aromatase : 0.974
NR-ER : 0.898
NR-ER-LBD : 0.998
NR-PPAR-gamma : 0.871
SR-ARE : 0.979
SR-ATAD5 : 0.202
SR-HSE : 0.975
SR-MMP : 0.995
SR-p53 : 0.978
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 3
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.985
t1/2 : 0.055
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