Canonical Smiles : CC=C(C)C(=O)OC1C2C3C(CO2)(C(CC(C3(C4C1(C5=C(C(CC5OC(C4)OC)C6=COC=C6)C)C)C)OC(=O)C)OC(=O)C)C
Inchi Key : WECTYIXOCLBPDD-VCHYOVAHSA-N
IUPAC : [17,19-diacetyloxy-8-(furan-3-yl)-4-methoxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-12-yl] (E)-2-methylbut-2-enoate
Pubchem ID : 102574690
Smiles : CC=C(C)C(=O)OC1C2OCC3(C)C(OC(C)=O)CC(OC(C)=O)C(C)(C23)C2CC(OC)OC3CC(c4ccoc4)C(C)=C3C12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 640.32
Volume : 649.32
Density : 0.986
nHA : 10
nHD : 0
nRot : 9
nRing : 6
Max Ring : 19
nHet: 10
fChar : 0
nRig : 33
Flexibility : 0.273
Stereo Centers : 12
TPSA : 119.73
logS : -4.997
logP: 3.58
logD7.4 : 3.91
ABSORPTION
Caco-2 Permeability : -4.956
MDCK Permeability : 0.0000634137
Pgp-inhibitor : 1
Pgp-substrate : 0.987
HIA : 0.017
F20% : 0.163
F30% : 0.95
DISTRIBUTION
PPB : 0.956493
VD : 3.148
BBB Penetration : 0.629
Fu : 0.0664533
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.131
CYP 2C19 inhibitor : 0.058
CYP 2C19 substrate : 0.893
CYP 2C9 inhibitor : 0.257
CYP 2C9 substrate : 0.033
CYP 2D6 inhibitor : 0.029
CYP 2D6 substrate : 0.122
CYP 3A4 inhibitor : 0.666
CYP 3A4 substrate : 0.87
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MEDICINAL CHEMISTRY
QED : 0.167
SAscore : 5.788
Fsp : 0.694
MCE-18 : 151.557
NPscore : 3.216
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.091
H-HT : 0.718
DILI : 0.615
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.925
FDAMDD : 0.977
Skin Sensitization : 0.022
Carcinogencity : 0.028
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.959
Bioconcentration Factor : 2.02
IGC50 : 5.375
LC50FM : 7.623
LC50DM : 7.478
NR-AR : 0.006
NR-AR-LBD: 0.382
NR-AhR : 0.006
NR-Aromatase : 0.752
NR-ER : 0.107
NR-ER-LBD : 0.81
NR-PPAR-gamma : 0.668
SR-ARE : 0.383
SR-ATAD5 : 0.045
SR-HSE : 0.731
SR-MMP : 0.926
SR-p53 : 0.968
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 13.28
t1/2 : 0.013
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