Canonical Smiles : C1=COC(C2C1C(C3C2(O3)CO)O)OC4C(C(C(C(O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)O
Inchi Key : AKYYFSOMEOHPPO-LQQBYVAQSA-N
IUPAC : [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Pubchem ID : 23928135
Smiles : O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2OC=CC3C(O)C4OC4(CO)C23)C(O)C(O)C1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 508.16
Volume : 470.542
Density : 1.08
nHA : 12
nHD : 6
nRot : 8
nRing : 5
Max Ring : 10
nHet: 12
fChar : 0
nRig : 26
Flexibility : 0.308
Stereo Centers : 11
TPSA : 187.9
logS : -1.433
logP: -0.415
logD7.4 : 0.679
ABSORPTION
Caco-2 Permeability : -6.101
MDCK Permeability : 0.0000753736
Pgp-inhibitor : 0
Pgp-substrate : 0.966
HIA : 0.952
F20% : 0.609
F30% : 0.998
DISTRIBUTION
PPB : 0.575544
VD : 0.431
BBB Penetration : 0.408
Fu : 0.414713
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.031
CYP 2C19 inhibitor : 0.012
CYP 2C19 substrate : 0.213
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.217
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.181
CYP 3A4 inhibitor : 0.034
CYP 3A4 substrate : 0.084
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MEDICINAL CHEMISTRY
QED : 0.141
SAscore : 5.008
Fsp : 0.542
MCE-18 : 111.432
NPscore : 2.569
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.143
H-HT : 0.103
DILI : 0.028
AMES Toxicity : 0.113
Rat Oral Acute Toxicity : 0.496
FDAMDD : 0.876
Skin Sensitization : 0.051
Carcinogencity : 0.704
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.592
Bioconcentration Factor : 0.503
IGC50 : 3.979
LC50FM : 5.241
LC50DM : 5.404
NR-AR : 0.004
NR-AR-LBD: 0.641
NR-AhR : 0.013
NR-Aromatase : 0.125
NR-ER : 0.11
NR-ER-LBD : 0.051
NR-PPAR-gamma : 0.069
SR-ARE : 0.674
SR-ATAD5 : 0.88
SR-HSE : 0.59
SR-MMP : 0.758
SR-p53 : 0.915
Acute/Aquatic Toxicity Rule : 7
Genotoxic Carcinogenicity Rule : 8
Non Genotoxic Carcinogenicity Rule : 2
Skin Sensitization Rule : 7
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 3
EXCRETION
CL : 1.559
t1/2 : 0.414
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