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Details of : Tetradecamethyl
Canonical Smiles : C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
Inchi Key : ADANNTOYRVPQLJ-UHFFFAOYSA-N
IUPAC : [dimethyl(trimethylsilyloxy)silyl]oxy-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilane
Pubchem ID : 7875
Smiles : C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 458.16
Volume : 232755000
Density : 0
nHA : 5
nHD : 0
nRot : 10
nRing : 0
Max Ring : 0
nHet: 11
fChar : 0
nRig : 0
Flexibility : inf
Stereo Centers : 0
TPSA : 46.15
logS : -7.839
logP: 6.475
logD7.4 : 4.203
ABSORPTION
Caco-2 Permeability : -5.965
MDCK Permeability : 0.000120805
Pgp-inhibitor : 0.036
Pgp-substrate : 0.6
HIA : 0.993
F20% : 0.045
F30% : 0.006
DISTRIBUTION
PPB : 1.1122
VD : 4.238
BBB Penetration : 0
Fu : 0.330432
METABOLISM
CYP 1A2 inhibitor : 0.406
CYP 1A2 substrate : 0.977
CYP 2C19 inhibitor : 0.756
CYP 2C19 substrate : 0.966
CYP 2C9 inhibitor : 0.82
CYP 2C9 substrate : 0.937
CYP 2D6 inhibitor : 0.039
CYP 2D6 substrate : 0.914
CYP 3A4 inhibitor : 0.285
CYP 3A4 substrate : 0.104
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MEDICINAL CHEMISTRY
QED : 0.402
SAscore : 3.14
Fsp : 1
MCE-18 : 0
NPscore : 0.005
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 : 0.415
H-HT : 0.003
DILI : 0.005
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0
FDAMDD : 0.38
Skin Sensitization : 0.901
Carcinogencity : 0.02
Eye Corrosion : 1
Eye Irritation : 0.997
Respiratory Toxicity : 0.046
Bioconcentration Factor : 5.406
IGC50 : 5.834
LC50FM : 7.302
LC50DM : 6.694
NR-AR : 0.032
NR-AR-LBD: 0.001
NR-AhR : 0.002
NR-Aromatase : 0.003
NR-ER : 0.005
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.004
SR-ARE : 0.143
SR-ATAD5 : 0.003
SR-HSE : 0.038
SR-MMP : 0.867
SR-p53 : 0.005
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 : 2.504
t1/2 : 0.224
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