Canonical Smiles : C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C)C
Inchi Key : XKJMJYZFAWYREL-UHFFFAOYSA-N
IUPAC : 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16-hexadecamethyl-1,3,5,7,9,11,13,15-octaoxa-2,4,6,8,10,12,14,16-octasilacyclohexadecane
Pubchem ID : 11170
Smiles : C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 592.15
Volume : 310339000
Density : 0
nHA : 8
nHD : 0
nRot : 0
nRing : 1
Max Ring : 16
nHet: 16
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 0
TPSA : 73.84
logS : -8.274
logP: 7.362
logD7.4 : 3.843
ABSORPTION
Caco-2 Permeability : -6.222
MDCK Permeability : 0.000105232
Pgp-inhibitor : 0.013
Pgp-substrate : 0.952
HIA : 0.995
F20% : 0.025
F30% : 0.029
DISTRIBUTION
PPB : 1.18052
VD : 4.091
BBB Penetration : 0
Fu : 0.435216
METABOLISM
CYP 1A2 inhibitor : 0.169
CYP 1A2 substrate : 0.969
CYP 2C19 inhibitor : 0.866
CYP 2C19 substrate : 0.968
CYP 2C9 inhibitor : 0.882
CYP 2C9 substrate : 0.982
CYP 2D6 inhibitor : 0.002
CYP 2D6 substrate : 0.942
CYP 3A4 inhibitor : 0.54
CYP 3A4 substrate : 0.049
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MEDICINAL CHEMISTRY
QED : 0.329
SAscore : 4.484
Fsp : 1
MCE-18 : 27
NPscore : 0.012
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.459
H-HT : 0.001
DILI : 0.016
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0
FDAMDD : 0.335
Skin Sensitization : 0.949
Carcinogencity : 0.021
Eye Corrosion : 1
Eye Irritation : 0.996
Respiratory Toxicity : 0.022
Bioconcentration Factor : 6.212
IGC50 : 6.444
LC50FM : 8.773
LC50DM : 6.999
NR-AR : 0.06
NR-AR-LBD: 0.001
NR-AhR : 0.004
NR-Aromatase : 0.001
NR-ER : 0.004
NR-ER-LBD : 0.092
NR-PPAR-gamma : 0.005
SR-ARE : 0.118
SR-ATAD5 : 0.002
SR-HSE : 0.081
SR-MMP : 0.894
SR-p53 : 0.009
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.557
t1/2 : 0.1
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