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Details of : Phenyl-Cyclopenta Siloxane
Canonical Smiles : C[Si](C)(CC1=CC=CC=C1)O[Si]2O[Si](O[Si](O[Si](O[Si](O2)O[Si](C)(C)CC3=CC=CC=C3)O[Si](C)(C)CC4=CC=CC=C4)O[Si](C)(C)CC5=CC=CC=C5)O[Si](C)(C)CC6=CC=CC=C6
Inchi Key : UCOQZPJEFKSREL-UHFFFAOYSA-N
IUPAC : penta[(phenyl)(trimethylsiloxy)]cyclopentasiloxane
Pubchem ID : 129815753
Smiles : C[Si](C)(Cc1ccccc1)O[Si]1O[Si](O[Si](C)(C)Cc2ccccc2)O[Si](O[Si](C)(C)Cc2ccccc2)O[Si](O[Si](C)(C)Cc2ccccc2)O[Si](O[Si](C)(C)Cc2ccccc2)O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 1045.23
Volume : 387925000
Density : 0
nHA : 10
nHD : 0
nRot : 20
nRing : 6
Max Ring : 10
nHet: 20
fChar : 0
nRig : 40
Flexibility : 0.5
Stereo Centers : 0
TPSA : 92.3
logS : -8.014
logP: 9.076
logD7.4 : 3.676
ABSORPTION
Caco-2 Permeability : -6.132
MDCK Permeability : 0.0000955047
Pgp-inhibitor : 0.735
Pgp-substrate : 0.049
HIA : 0.52
F20% : 1
F30% : 1
DISTRIBUTION
PPB : 1.23329
VD : 1.486
BBB Penetration : 0
Fu : 0.0439798
METABOLISM
CYP 1A2 inhibitor : 0.252
CYP 1A2 substrate : 0.89
CYP 2C19 inhibitor : 0.76
CYP 2C19 substrate : 0.262
CYP 2C9 inhibitor : 0.835
CYP 2C9 substrate : 0.972
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.694
CYP 3A4 inhibitor : 0.161
CYP 3A4 substrate : 0.109
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MEDICINAL CHEMISTRY
QED : 0.07
SAscore : 4.827
Fsp : 0.333
MCE-18 : 86
NPscore : -0.03
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.402
H-HT : 0.017
DILI : 0.793
AMES Toxicity : 0.052
Rat Oral Acute Toxicity : 0
FDAMDD : 0.347
Skin Sensitization : 0.997
Carcinogencity : 0.401
Eye Corrosion : 1
Eye Irritation : 0.987
Respiratory Toxicity : 0.313
Bioconcentration Factor : 3.615
IGC50 : 6.707
LC50FM : 5.819
LC50DM : 7.655
NR-AR : 0.066
NR-AR-LBD: 0.003
NR-AhR : 0.001
NR-Aromatase : 0.001
NR-ER : 0.025
NR-ER-LBD : 0.369
NR-PPAR-gamma : 0.008
SR-ARE : 0.125
SR-ATAD5 : 0
SR-HSE : 0.069
SR-MMP : 0.821
SR-p53 : 0.041
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 : 5.98
t1/2 : 0.119
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