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Details of : Tripropylsilyloxycyclobutane
Canonical Smiles : Ccc[Si](Ccc)(Ccc)Oc1Ccc1
Inchi Key : Ypzwwpfcxfyebw-Uhfffaoysa-N
IUPAC : Cyclobutyloxy(Tripropyl)Silane
Pubchem ID : 593841
Smiles : CCC[Si](CCC)(CCC)OC1CCC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 228.19
Volume : 38792600
Density : 0
nHA : 1
nHD : 0
nRot : 8
nRing : 1
Max Ring : 4
nHet: 2
fChar : 0
nRig : 4
Flexibility : 2
Stereo Centers : 0
TPSA : 9.23
logS : -3.448
logP: 3.804
logD7.4 : 3.909
ABSORPTION
Caco-2 Permeability : -4.526
MDCK Permeability : 0.0000489729
Pgp-inhibitor : 0.023
Pgp-substrate : 0.989
HIA : 0.002
F20% : 0.006
F30% : 0.004
DISTRIBUTION
PPB : 0.987458
VD : 1.797
BBB Penetration : 0.036
Fu : 0.01321
METABOLISM
CYP 1A2 inhibitor : 0.386
CYP 1A2 substrate : 0.871
CYP 2C19 inhibitor : 0.157
CYP 2C19 substrate : 0.864
CYP 2C9 inhibitor : 0.328
CYP 2C9 substrate : 0.515
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.087
CYP 3A4 inhibitor : 0.023
CYP 3A4 substrate : 0.025
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MEDICINAL CHEMISTRY
QED : 0.546
SAscore : 3.04
Fsp : 1
MCE-18 : 9.154
NPscore : 0.155
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.044
DILI : 0.021
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.001
FDAMDD : 0.93
Skin Sensitization : 0.638
Carcinogencity : 0.34
Eye Corrosion : 0.973
Eye Irritation : 0.966
Respiratory Toxicity : 0.865
Bioconcentration Factor : 0.959
IGC50 : 4.112
LC50FM : 3.246
LC50DM : 4.145
NR-AR : 0.008
NR-AR-LBD: 0.003
NR-AhR : 0.006
NR-Aromatase : 0.555
NR-ER : 0.08
NR-ER-LBD : 0.008
NR-PPAR-gamma : 0.152
SR-ARE : 0.108
SR-ATAD5 : 0.002
SR-HSE : 0.641
SR-MMP : 0.902
SR-p53 : 0.617
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 : 7.244
t1/2 : 0.21
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