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Plant Name |
Plant List having: 2,6-Di-tert-butyl-4-methylphenol | 1 | Foeniculum vulgare |
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Details of : 2,6-Di-tert-butyl-4-methylphenol
Canonical Smiles : CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Inchi Key : NLZUEZXRPGMBCV-UHFFFAOYSA-N
IUPAC : 2,6-ditert-butyl-4-methylphenol
Pubchem ID : 31404
Smiles : CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 220.18
Volume : 260.321
Density : 0.846
nHA : 1
nHD : 1
nRot : 2
nRing : 1
Max Ring : 6
nHet: 1
fChar : 0
nRig : 6
Flexibility : 0.333
Stereo Centers : 0
TPSA : 20.23
logS : -5.072
logP: 4.923
logD7.4 : 4.154
ABSORPTION
Caco-2 Permeability : -5.175
MDCK Permeability : 0.000010717
Pgp-inhibitor : 0.611
Pgp-substrate : 0.004
HIA : 0.914
F20% : 0.998
F30% : 0.995
DISTRIBUTION
PPB : 0.993507
VD : 4.792
BBB Penetration : 0.349
Fu : 0.0406102
METABOLISM
CYP 1A2 inhibitor : 0.664
CYP 1A2 substrate : 0.94
CYP 2C19 inhibitor : 0.605
CYP 2C19 substrate : 0.89
CYP 2C9 inhibitor : 0.424
CYP 2C9 substrate : 0.778
CYP 2D6 inhibitor : 0.817
CYP 2D6 substrate : 0.883
CYP 3A4 inhibitor : 0.45
CYP 3A4 substrate : 0.693
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MEDICINAL CHEMISTRY
QED : 0.691
SAscore : 2.104
Fsp : 0.6
MCE-18 : 13
NPscore : 0.071
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.038
DILI : 0.034
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.138
FDAMDD : 0.656
Skin Sensitization : 0.715
Carcinogencity : 0.029
Eye Corrosion : 0.937
Eye Irritation : 0.964
Respiratory Toxicity : 0.659
Bioconcentration Factor : 2.888
IGC50 : 4.819
LC50FM : 5.507
LC50DM : 5.711
NR-AR : 0.001
NR-AR-LBD: 0.004
NR-AhR : 0.002
NR-Aromatase : 0.021
NR-ER : 0.25
NR-ER-LBD : 0.02
NR-PPAR-gamma : 0.879
SR-ARE : 0.161
SR-ATAD5 : 0.001
SR-HSE : 0.15
SR-MMP : 0.912
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.655
t1/2 : 0.354
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