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Plant Name |
Plant List having: 2,4-bis (1,1-dimethylethyl) | 1 | Marsilea minuta |
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Details of : 2,4-bis (1,1-dimethylethyl)
Canonical Smiles : CC(C)(C)[Si](C)(C)OC1=CC(=C(C=C1)CO)O[Si](C)(C)C(C)(C)C
Inchi Key : MWHFYCPADJTVTN-UHFFFAOYSA-N
IUPAC : [2,4-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]methanol
Pubchem ID : 11326125
Smiles : CC(C)(C)[Si](C)(C)OC1=CC(=C(C=C1)CO)O[Si](C)(C)C(C)(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 368.22
Volume : 77585100
Density : 0
nHA : 3
nHD : 1
nRot : 7
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 6
Flexibility : 1.167
Stereo Centers : 0
TPSA : 38.69
logS : -6.934
logP: 5.955
logD7.4 : 4.629
ABSORPTION
Caco-2 Permeability : -4.988
MDCK Permeability : 0.0000104459
Pgp-inhibitor : 0.033
Pgp-substrate : 0.005
HIA : 0.921
F20% : 0.69
F30% : 0.032
DISTRIBUTION
PPB : 1.03149
VD : 5.669
BBB Penetration : 0.011
Fu : 0.00620871
METABOLISM
CYP 1A2 inhibitor : 0.69
CYP 1A2 substrate : 0.961
CYP 2C19 inhibitor : 0.833
CYP 2C19 substrate : 0.924
CYP 2C9 inhibitor : 0.696
CYP 2C9 substrate : 0.918
CYP 2D6 inhibitor : 0.356
CYP 2D6 substrate : 0.922
CYP 3A4 inhibitor : 0.706
CYP 3A4 substrate : 0.558
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MEDICINAL CHEMISTRY
QED : 0.653
SAscore : 2.655
Fsp : 0.684
MCE-18 : 18
NPscore : 0.105
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.002
DILI : 0.021
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.042
FDAMDD : 0.043
Skin Sensitization : 0.04
Carcinogencity : 0.021
Eye Corrosion : 0.053
Eye Irritation : 0.987
Respiratory Toxicity : 0.461
Bioconcentration Factor : 3.002
IGC50 : 4.607
LC50FM : 6.059
LC50DM : 5.762
NR-AR : 0.011
NR-AR-LBD: 0.002
NR-AhR : 0.276
NR-Aromatase : 0.374
NR-ER : 0.132
NR-ER-LBD : 0.124
NR-PPAR-gamma : 0.013
SR-ARE : 0.59
SR-ATAD5 : 0.002
SR-HSE : 0.02
SR-MMP : 0.891
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.804
t1/2 : 0.768
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