Canonical Smiles : CC(C)(C)[Si](C)(C)OC1=C(C=C(C=C1)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
Inchi Key : JCJACHCJNGAAAR-UHFFFAOYSA-N
IUPAC : [tert-butyl(dimethyl)silyl] 3,4-bis[[tert-butyl(dimethyl)silyl]oxy]benzoate
Pubchem ID : 528594
Smiles : CC(C)(C)[Si](C)(C)OC(=O)c1ccc(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 496.29
Volume : 116378000
Density : 0
nHA : 4
nHD : 0
nRot : 10
nRing : 1
Max Ring : 6
nHet: 7
fChar : 0
nRig : 7
Flexibility : 1.429
Stereo Centers : 0
TPSA : 44.76
logS : -7.248
logP: 7.943
logD7.4 : 5.775
ABSORPTION
Caco-2 Permeability : -5.749
MDCK Permeability : 0.0000120042
Pgp-inhibitor : 0.964
Pgp-substrate : 0.006
HIA : 0.967
F20% : 0.748
F30% : 0.359
DISTRIBUTION
PPB : 1.08403
VD : 6.483
BBB Penetration : 0
Fu : 0.00489175
METABOLISM
CYP 1A2 inhibitor : 0.303
CYP 1A2 substrate : 0.959
CYP 2C19 inhibitor : 0.728
CYP 2C19 substrate : 0.912
CYP 2C9 inhibitor : 0.697
CYP 2C9 substrate : 0.904
CYP 2D6 inhibitor : 0.062
CYP 2D6 substrate : 0.874
CYP 3A4 inhibitor : 0.779
CYP 3A4 substrate : 0.377
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MEDICINAL CHEMISTRY
QED : 0.37
SAscore : 2.932
Fsp : 0.72
MCE-18 : 25
NPscore : -0.1
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.001
DILI : 0.016
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.044
FDAMDD : 0.042
Skin Sensitization : 0.037
Carcinogencity : 0.009
Eye Corrosion : 0.971
Eye Irritation : 0.99
Respiratory Toxicity : 0.327
Bioconcentration Factor : 3.502
IGC50 : 5.374
LC50FM : 6.918
LC50DM : 6.506
NR-AR : 0.006
NR-AR-LBD: 0.002
NR-AhR : 0.055
NR-Aromatase : 0.424
NR-ER : 0.18
NR-ER-LBD : 0.678
NR-PPAR-gamma : 0.014
SR-ARE : 0.772
SR-ATAD5 : 0.002
SR-HSE : 0.041
SR-MMP : 0.916
SR-p53 : 0.012
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.906
t1/2 : 0.636
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