|
Details of : Silicone Oil
Canonical Smiles : CO[Si](C)(C)O[Si](C)(C1=CC=CC=C1)C2=CC=CC=C2
Inchi Key : ARWRSWALIGRKQA-UHFFFAOYSA-N
IUPAC : methoxy-dimethyl-[methyl(diphenyl)silyl]oxysilane
Pubchem ID : 121233058
Smiles : CO[Si](C)(C)O[Si](C)(c1ccccc1)c1ccccc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 302.12
Volume : 77585000
Density : 0
nHA : 2
nHD : 0
nRot : 5
nRing : 2
Max Ring : 6
nHet: 4
fChar : 0
nRig : 12
Flexibility : 0.417
Stereo Centers : 0
TPSA : 18.46
logS : -6.124
logP: 4.877
logD7.4 : 4.143
ABSORPTION
Caco-2 Permeability : -4.438
MDCK Permeability : 0.000016729
Pgp-inhibitor : 0.005
Pgp-substrate : 0.071
HIA : 0.005
F20% : 0.312
F30% : 0.01
DISTRIBUTION
PPB : 1.00624
VD : 0.616
BBB Penetration : 0.007
Fu : 0.0359778
METABOLISM
CYP 1A2 inhibitor : 0.845
CYP 1A2 substrate : 0.957
CYP 2C19 inhibitor : 0.114
CYP 2C19 substrate : 0.93
CYP 2C9 inhibitor : 0.277
CYP 2C9 substrate : 0.632
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.246
CYP 3A4 inhibitor : 0.104
CYP 3A4 substrate : 0.513
|
|
MEDICINAL CHEMISTRY
QED : 0.791
SAscore : 2.646
Fsp : 0.25
MCE-18 : 14
NPscore : -0.073
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 : 0.291
H-HT : 0.04
DILI : 0.197
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.031
FDAMDD : 0.025
Skin Sensitization : 0.223
Carcinogencity : 0.1
Eye Corrosion : 0.994
Eye Irritation : 0.997
Respiratory Toxicity : 0.024
Bioconcentration Factor : 3.462
IGC50 : 4.606
LC50FM : 5.33
LC50DM : 6.531
NR-AR : 0.01
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.012
NR-ER : 0.054
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.003
SR-ARE : 0.035
SR-ATAD5 : 0.006
SR-HSE : 0.022
SR-MMP : 0.801
SR-p53 : 0.008
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 : 1.662
t1/2 : 0.253
|
|