Canonical Smiles : C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C
Inchi Key : IUMSDRXLFWAGNT-UHFFFAOYSA-N
IUPAC : 2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododecane
Pubchem ID : 10911
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)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 444.11
Volume : 232755000
Density : 0
nHA : 6
nHD : 0
nRot : 0
nRing : 1
Max Ring : 12
nHet: 12
fChar : 0
nRig : 12
Flexibility : 0
Stereo Centers : 0
TPSA : 55.38
logS : -7.707
logP: 5.991
logD7.4 : 3.673
ABSORPTION
Caco-2 Permeability : -5.901
MDCK Permeability : 0.0000794604
Pgp-inhibitor : 0.047
Pgp-substrate : 0.277
HIA : 0.971
F20% : 0.017
F30% : 0.04
DISTRIBUTION
PPB : 1.08228
VD : 3.286
BBB Penetration : 0
Fu : 0.2019
METABOLISM
CYP 1A2 inhibitor : 0.235
CYP 1A2 substrate : 0.97
CYP 2C19 inhibitor : 0.866
CYP 2C19 substrate : 0.955
CYP 2C9 inhibitor : 0.851
CYP 2C9 substrate : 0.97
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.93
CYP 3A4 inhibitor : 0.41
CYP 3A4 substrate : 0.067
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MEDICINAL CHEMISTRY
QED : 0.519
SAscore : 4.441
Fsp : 1
MCE-18 : 21
NPscore : 0.016
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.428
H-HT : 0.004
DILI : 0.023
AMES Toxicity : 0.038
Rat Oral Acute Toxicity : 0.001
FDAMDD : 0.309
Skin Sensitization : 0.935
Carcinogencity : 0.034
Eye Corrosion : 1
Eye Irritation : 0.997
Respiratory Toxicity : 0.05
Bioconcentration Factor : 5.432
IGC50 : 5.891
LC50FM : 7.871
LC50DM : 6.761
NR-AR : 0.035
NR-AR-LBD: 0.001
NR-AhR : 0.005
NR-Aromatase : 0.002
NR-ER : 0.008
NR-ER-LBD : 0.038
NR-PPAR-gamma : 0.004
SR-ARE : 0.082
SR-ATAD5 : 0.003
SR-HSE : 0.067
SR-MMP : 0.864
SR-p53 : 0.007
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 : 2.556
t1/2 : 0.179
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