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Details of : bis(1,1-dimethylethyl)-
Canonical Smiles : CC(C)(C)C1CCC(CC1)(OOC(C)(C)C)OOC(C)(C)C
Inchi Key : MBQBCEOICFPWKQ-UHFFFAOYSA-N
IUPAC : 4-tert-butyl-1,1-bis(tert-butylperoxy)cyclohexane
Pubchem ID : 76361
Smiles : CC(C)(C)C1CCC(CC1)(OOC(C)(C)C)OOC(C)(C)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 316.26
Volume : 346.489
Density : 0.913
nHA : 4
nHD : 0
nRot : 7
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 6
Flexibility : 1.167
Stereo Centers : 0
TPSA : 36.92
logS : -6.076
logP: 5.646
logD7.4 : 4.512
ABSORPTION
Caco-2 Permeability : -4.453
MDCK Permeability : 0.0000181124
Pgp-inhibitor : 0.979
Pgp-substrate : 0
HIA : 0.002
F20% : 0.697
F30% : 0.1
DISTRIBUTION
PPB : 0.861997
VD : 2.007
BBB Penetration : 0.957
Fu : 0.07642
METABOLISM
CYP 1A2 inhibitor : 0.035
CYP 1A2 substrate : 0.206
CYP 2C19 inhibitor : 0.456
CYP 2C19 substrate : 0.956
CYP 2C9 inhibitor : 0.305
CYP 2C9 substrate : 0.5
CYP 2D6 inhibitor : 0.043
CYP 2D6 substrate : 0.426
CYP 3A4 inhibitor : 0.215
CYP 3A4 substrate : 0.23
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MEDICINAL CHEMISTRY
QED : 0.394
SAscore : 3.33
Fsp : 1
MCE-18 : 21.333
NPscore : 0.341
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.03
H-HT : 0.188
DILI : 0.138
AMES Toxicity : 0.072
Rat Oral Acute Toxicity : 0.009
FDAMDD : 0.039
Skin Sensitization : 0.226
Carcinogencity : 0.938
Eye Corrosion : 0.46
Eye Irritation : 0.654
Respiratory Toxicity : 0.675
Bioconcentration Factor : 3.264
IGC50 : 4.033
LC50FM : 4.196
LC50DM : 3.572
NR-AR : 0
NR-AR-LBD: 0.002
NR-AhR : 0.01
NR-Aromatase : 0.034
NR-ER : 0.473
NR-ER-LBD : 0.425
NR-PPAR-gamma : 0.005
SR-ARE : 0.03
SR-ATAD5 : 0
SR-HSE : 0.011
SR-MMP : 0.255
SR-p53 : 0.001
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 11.187
t1/2 : 0.268
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