Canonical Smiles : COC1C(C(C(C(C1O[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 : IKOVCQNLJNHSBD-DXKSBKFBSA-N
IUPAC : [(1R,2R,4S,5S)-3-deuterio-3-methoxy-2,4,5,6-tetrakis(trimethylsilyloxy)cyclohexyl]oxy-trimethylsilane
Pubchem ID : 91751858
Smiles : COC1C(C(C(C(C1O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 554.28
Volume : 193962000
Density : 0
nHA : 6
nHD : 0
nRot : 11
nRing : 1
Max Ring : 6
nHet: 11
fChar : 0
nRig : 6
Flexibility : 1.833
Stereo Centers : 4
TPSA : 55.38
logS : -8.243
logP: 6.783
logD7.4 : 5.784
ABSORPTION
Caco-2 Permeability : -5.815
MDCK Permeability : 0.000133791
Pgp-inhibitor : 0.671
Pgp-substrate : 0.943
HIA : 0.985
F20% : 0.053
F30% : 0.039
DISTRIBUTION
PPB : 0.983426
VD : 1.543
BBB Penetration : 0
Fu : 0.545262
METABOLISM
CYP 1A2 inhibitor : 0.032
CYP 1A2 substrate : 0.989
CYP 2C19 inhibitor : 0.173
CYP 2C19 substrate : 0.882
CYP 2C9 inhibitor : 0.179
CYP 2C9 substrate : 0.028
CYP 2D6 inhibitor : 0.052
CYP 2D6 substrate : 0.607
CYP 3A4 inhibitor : 0.054
CYP 3A4 substrate : 0.559
|
|
MEDICINAL CHEMISTRY
QED : 0.287
SAscore : 4.155
Fsp : 1
MCE-18 : 54.545
NPscore : 0.232
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.242
H-HT : 0.056
DILI : 0.001
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0
FDAMDD : 0.333
Skin Sensitization : 0.502
Carcinogencity : 0.007
Eye Corrosion : 0.996
Eye Irritation : 0.663
Respiratory Toxicity : 0.973
Bioconcentration Factor : 4.954
IGC50 : 5.434
LC50FM : 4.659
LC50DM : 6.459
NR-AR : 0.075
NR-AR-LBD: 0.001
NR-AhR : 0
NR-Aromatase : 0.053
NR-ER : 0.004
NR-ER-LBD : 0.194
NR-PPAR-gamma : 0.002
SR-ARE : 0.634
SR-ATAD5 : 0.011
SR-HSE : 0.007
SR-MMP : 0.797
SR-p53 : 0.016
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.992
t1/2 : 0.064
|