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Plant Name |
Plant List having: 2,6-Di-tert-butylphenol | 1 | Oryza sativa |
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Details of : 2,6-Di-tert-butylphenol
Canonical Smiles : CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O
Inchi Key : DKCPKDPYUFEZCP-UHFFFAOYSA-N
IUPAC : 2,6-ditert-butylphenol
Pubchem ID : 31405
Smiles : CC(C)(C)c1cccc(C(C)(C)C)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 206.17
Volume : 243.025
Density : 0.848
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 : -4.714
logP: 4.585
logD7.4 : 4.012
ABSORPTION
Caco-2 Permeability : -4.921
MDCK Permeability : 0.0000150864
Pgp-inhibitor : 0.887
Pgp-substrate : 0.005
HIA : 0.625
F20% : 0.963
F30% : 0.979
DISTRIBUTION
PPB : 0.991973
VD : 5.069
BBB Penetration : 0.294
Fu : 0.0393428
METABOLISM
CYP 1A2 inhibitor : 0.871
CYP 1A2 substrate : 0.917
CYP 2C19 inhibitor : 0.6
CYP 2C19 substrate : 0.837
CYP 2C9 inhibitor : 0.532
CYP 2C9 substrate : 0.863
CYP 2D6 inhibitor : 0.791
CYP 2D6 substrate : 0.813
CYP 3A4 inhibitor : 0.417
CYP 3A4 substrate : 0.62
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MEDICINAL CHEMISTRY
QED : 0.68
SAscore : 2.056
Fsp : 0.571
MCE-18 : 12
NPscore : -0.028
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 : 0.022
DILI : 0.024
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.168
FDAMDD : 0.163
Skin Sensitization : 0.754
Carcinogencity : 0.037
Eye Corrosion : 0.959
Eye Irritation : 0.978
Respiratory Toxicity : 0.659
Bioconcentration Factor : 2.499
IGC50 : 4.557
LC50FM : 5.229
LC50DM : 5.469
NR-AR : 0.002
NR-AR-LBD: 0.004
NR-AhR : 0.002
NR-Aromatase : 0.032
NR-ER : 0.306
NR-ER-LBD : 0.269
NR-PPAR-gamma : 0.833
SR-ARE : 0.195
SR-ATAD5 : 0.001
SR-HSE : 0.219
SR-MMP : 0.93
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 : 5.683
t1/2 : 0.271
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