Canonical Smiles : C[Si]1(O[Si](O[Si](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)C)(C)C)C
Inchi Key : CDNNKGWZSNSADW-UHFFFAOYSA-N
IUPAC : 2,2,4,4,6,6,8,8,10,10,12,12,14,14,16,16,18,18,20,20-icosamethyl-1,3,5,7,9,11,13,15,17,19-decaoxa-2,4,6,8,10,12,14,16,18,20-decasilacycloicosane
Pubchem ID : 519601
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)O[Si](C)(C)O[Si](C)(C)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 740.19
Volume : 387924000
Density : 0
nHA : 10
nHD : 0
nRot : 0
nRing : 1
Max Ring : 20
nHet: 20
fChar : 0
nRig : 20
Flexibility : 0
Stereo Centers : 0
TPSA : 92.3
logS : -8.82
logP: 8.688
logD7.4 : 4.015
ABSORPTION
Caco-2 Permeability : -6.48
MDCK Permeability : 0.000163663
Pgp-inhibitor : 0.002
Pgp-substrate : 0.99
HIA : 0.999
F20% : 0.027
F30% : 0.016
DISTRIBUTION
PPB : 1.28664
VD : 4.805
BBB Penetration : 0
Fu : 0.870784
METABOLISM
CYP 1A2 inhibitor : 0.12
CYP 1A2 substrate : 0.967
CYP 2C19 inhibitor : 0.845
CYP 2C19 substrate : 0.977
CYP 2C9 inhibitor : 0.865
CYP 2C9 substrate : 0.99
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.953
CYP 3A4 inhibitor : 0.571
CYP 3A4 substrate : 0.036
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MEDICINAL CHEMISTRY
QED : 0.238
SAscore : 4.586
Fsp : 1
MCE-18 : 33
NPscore : 0.01
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.404
H-HT : 0
DILI : 0.012
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0
FDAMDD : 0.335
Skin Sensitization : 0.957
Carcinogencity : 0.012
Eye Corrosion : 1
Eye Irritation : 0.996
Respiratory Toxicity : 0.011
Bioconcentration Factor : 6.73
IGC50 : 6.991
LC50FM : 9.672
LC50DM : 7.237
NR-AR : 0.075
NR-AR-LBD: 0.001
NR-AhR : 0.003
NR-Aromatase : 0.001
NR-ER : 0.002
NR-ER-LBD : 0.177
NR-PPAR-gamma : 0.005
SR-ARE : 0.149
SR-ATAD5 : 0.002
SR-HSE : 0.079
SR-MMP : 0.897
SR-p53 : 0.011
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 : 2.478
t1/2 : 0.055
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