Canonical Smiles : COC1=C(C=CC(=C1)C(=O)OCC23C4C(C=COC4OC5C(C(C(C(O5)CO)O)O)O)C(C2O3)O)O
Inchi Key : JANLDILJJLTVDB-UQTGBMMOSA-N
IUPAC : [5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl 4-hydroxy-3-methoxybenzoate
Pubchem ID : 9914357
Smiles : COC1=C(C=CC(=C1)C(=O)OCC23C4C(C=COC4OC5C(C(C(C(O5)CO)O)O)O)C(C2O3)O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 512.15
Volume : 464.672
Density : 1.102
nHA : 13
nHD : 6
nRot : 8
nRing : 5
Max Ring : 10
nHet: 13
fChar : 0
nRig : 25
Flexibility : 0.32
Stereo Centers : 11
TPSA : 197.13
logS : -1.565
logP: -0.72
logD7.4 : 0.622
ABSORPTION
Caco-2 Permeability : -6.371
MDCK Permeability : 0.000129476
Pgp-inhibitor : 0
Pgp-substrate : 0.972
HIA : 0.965
F20% : 0.442
F30% : 0.996
DISTRIBUTION
PPB : 0.315597
VD : 0.357
BBB Penetration : 0.587
Fu : 0.453803
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.079
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.367
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.177
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.169
CYP 3A4 inhibitor : 0.037
CYP 3A4 substrate : 0.051
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MEDICINAL CHEMISTRY
QED : 0.173
SAscore : 4.94
Fsp : 0.609
MCE-18 : 115.027
NPscore : 2.37
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.048
H-HT : 0.18
DILI : 0.58
AMES Toxicity : 0.088
Rat Oral Acute Toxicity : 0.732
FDAMDD : 0.388
Skin Sensitization : 0.01
Carcinogencity : 0.904
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.483
Bioconcentration Factor : 0.572
IGC50 : 3.592
LC50FM : 4.014
LC50DM : 5.479
NR-AR : 0.046
NR-AR-LBD: 0.384
NR-AhR : 0.015
NR-Aromatase : 0.024
NR-ER : 0.087
NR-ER-LBD : 0.171
NR-PPAR-gamma : 0.005
SR-ARE : 0.06
SR-ATAD5 : 0.834
SR-HSE : 0.068
SR-MMP : 0.133
SR-p53 : 0.647
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 7
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.499
t1/2 : 0.434
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