Canonical Smiles : C[Si](C)(C)O[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
Inchi Key : NHMHZJMJMBRVOL-UHFFFAOYSA-N
IUPAC : trimethyl-[[2,4,4,6,6,8,8,10,10,12,12-undecakis(trimethylsilyloxy)-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododec-2-yl]oxy]silane
Pubchem ID : 71367268
Smiles : C[Si](C)(C)O[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 1332.34
Volume : 698264000
Density : 0
nHA : 18
nHD : 0
nRot : 24
nRing : 1
Max Ring : 12
nHet: 36
fChar : 0
nRig : 12
Flexibility : 2
Stereo Centers : 0
TPSA : 166.14
logS : -10.569
logP: 13.657
logD7.4 : 3.787
ABSORPTION
Caco-2 Permeability : -8.122
MDCK Permeability : 0.00703851
Pgp-inhibitor : 0
Pgp-substrate : 0.998
HIA : 1
F20% : 0.999
F30% : 0.266
DISTRIBUTION
PPB : 1.39881
VD : 7.908
BBB Penetration : 0
Fu : 406.02
METABOLISM
CYP 1A2 inhibitor : 0.328
CYP 1A2 substrate : 0.982
CYP 2C19 inhibitor : 0.54
CYP 2C19 substrate : 0.986
CYP 2C9 inhibitor : 0.109
CYP 2C9 substrate : 0.992
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.943
CYP 3A4 inhibitor : 0.277
CYP 3A4 substrate : 0.009
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MEDICINAL CHEMISTRY
QED : 0.084
SAscore : 5.495
Fsp : 1
MCE-18 : 57
NPscore : 0.006
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 : 0.341
H-HT : 0
DILI : 0.004
AMES Toxicity : 0.001
Rat Oral Acute Toxicity : 0
FDAMDD : 0.623
Skin Sensitization : 0.999
Carcinogencity : 0.028
Eye Corrosion : 1
Eye Irritation : 0.997
Respiratory Toxicity : 0.016
Bioconcentration Factor : 7.607
IGC50 : 9.33
LC50FM : 13.108
LC50DM : 6.411
NR-AR : 0.004
NR-AR-LBD: 0
NR-AhR : 0.027
NR-Aromatase : 0
NR-ER : 0
NR-ER-LBD : 0.347
NR-PPAR-gamma : 0.004
SR-ARE : 0.052
SR-ATAD5 : 0.001
SR-HSE : 0.087
SR-MMP : 0.514
SR-p53 : 0.008
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 : 3.931
t1/2 : 0.023
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