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Details of : 2,4-Di-tert-butylphenol
Canonical Smiles : CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
Inchi Key : ICKWICRCANNIBI-UHFFFAOYSA-N
IUPAC : 2,4-ditert-butylphenol
Pubchem ID : 7311
Smiles : CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C
Click here to download sdf file
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 : -4.599
logP: 4.832
logD7.4 : 4.333
ABSORPTION
Caco-2 Permeability : -5.048
MDCK Permeability : 0.0000106676
Pgp-inhibitor : 0.585
Pgp-substrate : 0.007
HIA : 0.727
F20% : 0.989
F30% : 0.989
DISTRIBUTION
PPB : 0.984337
VD : 4.896
BBB Penetration : 0.294
Fu : 0.0495354
METABOLISM
CYP 1A2 inhibitor : 0.907
CYP 1A2 substrate : 0.935
CYP 2C19 inhibitor : 0.77
CYP 2C19 substrate : 0.779
CYP 2C9 inhibitor : 0.633
CYP 2C9 substrate : 0.872
CYP 2D6 inhibitor : 0.885
CYP 2D6 substrate : 0.864
CYP 3A4 inhibitor : 0.429
CYP 3A4 substrate : 0.669
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MEDICINAL CHEMISTRY
QED : 0.68
SAscore : 2.015
Fsp : 0.571
MCE-18 : 12
NPscore : -0.064
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 : 0.011
H-HT : 0.041
DILI : 0.04
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.146
FDAMDD : 0.744
Skin Sensitization : 0.739
Carcinogencity : 0.034
Eye Corrosion : 0.983
Eye Irritation : 0.986
Respiratory Toxicity : 0.699
Bioconcentration Factor : 2.554
IGC50 : 4.869
LC50FM : 5.474
LC50DM : 5.536
NR-AR : 0.002
NR-AR-LBD: 0.003
NR-AhR : 0.009
NR-Aromatase : 0.043
NR-ER : 0.599
NR-ER-LBD : 0.834
NR-PPAR-gamma : 0.066
SR-ARE : 0.399
SR-ATAD5 : 0.002
SR-HSE : 0.456
SR-MMP : 0.963
SR-p53 : 0.024
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 : 6.3
t1/2 : 0.324
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