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Details of : Diisooctyl Ester
Canonical Smiles : CCCC[Sn](CCCC)(SCC(=O)OCCCCCC(C)C)S[Sn](CCCC)(CCCC)SCC(=O)OCCCCCC(C)C
Inchi Key : DFLAZBAZSZETSL-UHFFFAOYSA-L
IUPAC : 6-methylheptyl 2-[dibutyl-[dibutyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylstannyl]sulfanylacetate
Pubchem ID : 16684094
Smiles : CCCC[Sn](CCCC)(SCC(=O)OCCCCCC(C)C)S[Sn](CCCC)(CCCC)SCC(=O)OCCCCCC(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 906.28
Volume : 85605400
Density : 0
nHA : 4
nHD : 0
nRot : 34
nRing : 0
Max Ring : 0
nHet: 9
fChar : 0
nRig : 2
Flexibility : 17
Stereo Centers : 0
TPSA : 52.6
logS : -7.646
logP: 10.027
logD7.4 : 6.892
ABSORPTION
Caco-2 Permeability : -5.578
MDCK Permeability : 0.0000276174
Pgp-inhibitor : 0.415
Pgp-substrate : 0.998
HIA : 0.002
F20% : 0.024
F30% : 0.009
DISTRIBUTION
PPB : 1.00704
VD : 2.576
BBB Penetration : 0.002
Fu : 0.00869267
METABOLISM
CYP 1A2 inhibitor : 0.205
CYP 1A2 substrate : 0.176
CYP 2C19 inhibitor : 0.913
CYP 2C19 substrate : 0.59
CYP 2C9 inhibitor : 0.166
CYP 2C9 substrate : 0.97
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.001
CYP 3A4 inhibitor : 0.312
CYP 3A4 substrate : 0.023
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MEDICINAL CHEMISTRY
QED : 0.038
SAscore : 3.648
Fsp : 0.944
MCE-18 : 0
NPscore : 0.04
Lipinski Rule : Rejected
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.113
H-HT : 0.038
DILI : 0.329
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.704
FDAMDD : 0.064
Skin Sensitization : 0.98
Carcinogencity : 0.076
Eye Corrosion : 0.967
Eye Irritation : 0.863
Respiratory Toxicity : 0.979
Bioconcentration Factor : 0.37
IGC50 : 6.227
LC50FM : 6.513
LC50DM : 6.39
NR-AR : 0
NR-AR-LBD: 0.344
NR-AhR : 0.022
NR-Aromatase : 0.968
NR-ER : 0.419
NR-ER-LBD : 0.968
NR-PPAR-gamma : 0.998
SR-ARE : 1
SR-ATAD5 : 0.965
SR-HSE : 1
SR-MMP : 0.809
SR-p53 : 1
Acute/Aquatic Toxicity Rule : 2
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 : 10.358
t1/2 : 0.03
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