Canonical Smiles : C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C2=CC=CC=C2)(C)C)C
Inchi Key : NSLNFHKUIKHPGY-UHFFFAOYSA-N
IUPAC : 2,2,4,4,6,6,8-heptamethyl-8-phenyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocane
Pubchem ID : 25287
Smiles : C[Si]1(C)O[Si](C)(C)O[Si](C)(c2ccccc2)O[Si](C)(C)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 358.09
Volume : 155170000
Density : 0
nHA : 4
nHD : 0
nRot : 1
nRing : 2
Max Ring : 8
nHet: 8
fChar : 0
nRig : 14
Flexibility : 0.071
Stereo Centers : 0
TPSA : 36.92
logS : -7.173
logP: 5.333
logD7.4 : 3.797
ABSORPTION
Caco-2 Permeability : -5.393
MDCK Permeability : 0.0000124101
Pgp-inhibitor : 0.014
Pgp-substrate : 0.007
HIA : 0.109
F20% : 0.01
F30% : 0.673
DISTRIBUTION
PPB : 1.01955
VD : 2.475
BBB Penetration : 0
Fu : 0.0775983
METABOLISM
CYP 1A2 inhibitor : 0.452
CYP 1A2 substrate : 0.97
CYP 2C19 inhibitor : 0.852
CYP 2C19 substrate : 0.948
CYP 2C9 inhibitor : 0.904
CYP 2C9 substrate : 0.953
CYP 2D6 inhibitor : 0.03
CYP 2D6 substrate : 0.913
CYP 3A4 inhibitor : 0.248
CYP 3A4 substrate : 0.135
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MEDICINAL CHEMISTRY
QED : 0.723
SAscore : 3.997
Fsp : 0.538
MCE-18 : 38
NPscore : -0.064
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 : 0.297
H-HT : 0.009
DILI : 0.076
AMES Toxicity : 0.037
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.165
Skin Sensitization : 0.937
Carcinogencity : 0.034
Eye Corrosion : 0.999
Eye Irritation : 0.997
Respiratory Toxicity : 0.062
Bioconcentration Factor : 4.52
IGC50 : 5.426
LC50FM : 7.269
LC50DM : 6.57
NR-AR : 0.016
NR-AR-LBD: 0.002
NR-AhR : 0.006
NR-Aromatase : 0.003
NR-ER : 0.018
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.003
SR-ARE : 0.042
SR-ATAD5 : 0.004
SR-HSE : 0.047
SR-MMP : 0.863
SR-p53 : 0.009
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 : 2.042
t1/2 : 0.23
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