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Plant Name |
Plant List having: 3,5-Di-tert-butyl-4-hydroxybenzaldehyde | 1 | Aloe vera |
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Details of : 3,5-Di-tert-butyl-4-hydroxybenzaldehyde
Canonical Smiles : CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=O
Inchi Key : DOZRDZLFLOODMB-UHFFFAOYSA-N
IUPAC : 3,5-ditert-butyl-4-hydroxybenzaldehyde
Pubchem ID : 73219
Smiles : CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.16
Volume : 266.474
Density : 0.879
nHA : 2
nHD : 1
nRot : 3
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 7
Flexibility : 0.429
Stereo Centers : 0
TPSA : 37.3
logS : -4.786
logP: 4.277
logD7.4 : 3.445
ABSORPTION
Caco-2 Permeability : -4.793
MDCK Permeability : 0.0000138374
Pgp-inhibitor : 0.825
Pgp-substrate : 0.003
HIA : 0.153
F20% : 0.971
F30% : 0.89
DISTRIBUTION
PPB : 0.975276
VD : 2.807
BBB Penetration : 0.784
Fu : 0.0621614
METABOLISM
CYP 1A2 inhibitor : 0.961
CYP 1A2 substrate : 0.897
CYP 2C19 inhibitor : 0.372
CYP 2C19 substrate : 0.546
CYP 2C9 inhibitor : 0.596
CYP 2C9 substrate : 0.789
CYP 2D6 inhibitor : 0.621
CYP 2D6 substrate : 0.501
CYP 3A4 inhibitor : 0.253
CYP 3A4 substrate : 0.372
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MEDICINAL CHEMISTRY
QED : 0.75
SAscore : 2.339
Fsp : 0.533
MCE-18 : 13
NPscore : 0.274
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.026
DILI : 0.018
AMES Toxicity : 0.01
Rat Oral Acute Toxicity : 0.054
FDAMDD : 0.73
Skin Sensitization : 0.316
Carcinogencity : 0.03
Eye Corrosion : 0.951
Eye Irritation : 0.97
Respiratory Toxicity : 0.916
Bioconcentration Factor : 1.698
IGC50 : 4.396
LC50FM : 5.371
LC50DM : 5.582
NR-AR : 0.001
NR-AR-LBD: 0.004
NR-AhR : 0.003
NR-Aromatase : 0.022
NR-ER : 0.385
NR-ER-LBD : 0.022
NR-PPAR-gamma : 0.888
SR-ARE : 0.21
SR-ATAD5 : 0.002
SR-HSE : 0.474
SR-MMP : 0.936
SR-p53 : 0.052
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 3.202
t1/2 : 0.361
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