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Details of : 3,5-bis(1,1-dimethylethyl)-4-hydroxy- Methyl Ester
Canonical Smiles : CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)C(=O)OC
Inchi Key : MOOKSMHKDRULCQ-UHFFFAOYSA-N
IUPAC : methyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoacetate
Pubchem ID : 86745643
Smiles : CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)C(=O)OC
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 292.17
Volume : 316.01
Density : 0.925
nHA : 4
nHD : 1
nRot : 5
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 0.625
Stereo Centers : 0
TPSA : 63.6
logS : -5.065
logP: 4.167
logD7.4 : 3.1
ABSORPTION
Caco-2 Permeability : -4.908
MDCK Permeability : 0.000013588
Pgp-inhibitor : 0.982
Pgp-substrate : 0.003
HIA : 0.038
F20% : 0.957
F30% : 0.957
DISTRIBUTION
PPB : 0.979679
VD : 0.613
BBB Penetration : 0.083
Fu : 0.0584329
METABOLISM
CYP 1A2 inhibitor : 0.927
CYP 1A2 substrate : 0.938
CYP 2C19 inhibitor : 0.796
CYP 2C19 substrate : 0.395
CYP 2C9 inhibitor : 0.853
CYP 2C9 substrate : 0.783
CYP 2D6 inhibitor : 0.761
CYP 2D6 substrate : 0.491
CYP 3A4 inhibitor : 0.521
CYP 3A4 substrate : 0.545
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MEDICINAL CHEMISTRY
QED : 0.516
SAscore : 2.399
Fsp : 0.529
MCE-18 : 15
NPscore : 0.167
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.068
DILI : 0.158
AMES Toxicity : 0.024
Rat Oral Acute Toxicity : 0.104
FDAMDD : 0.304
Skin Sensitization : 0.437
Carcinogencity : 0.072
Eye Corrosion : 0.025
Eye Irritation : 0.914
Respiratory Toxicity : 0.276
Bioconcentration Factor : 1.501
IGC50 : 4.842
LC50FM : 5.416
LC50DM : 5.893
NR-AR : 0.004
NR-AR-LBD: 0.006
NR-AhR : 0.074
NR-Aromatase : 0.37
NR-ER : 0.617
NR-ER-LBD : 0.647
NR-PPAR-gamma : 0.715
SR-ARE : 0.45
SR-ATAD5 : 0.005
SR-HSE : 0.595
SR-MMP : 0.958
SR-p53 : 0.542
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 : 2
EXCRETION
CL : 3.548
t1/2 : 0.468
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