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Details of : 2,5-bis(1,1-dimethyletyl)
Canonical Smiles : CC(C)(C)C1=CC(=C(C=C1)C(C)(C)C)O
Inchi Key : KDBZVULQVCUNNA-UHFFFAOYSA-N
IUPAC : 2,5-ditert-butylphenol
Pubchem ID : 79983
Smiles : CC(C)(C)c1ccc(C(C)(C)C)c(O)c1
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 : -4.664
logP: 4.916
logD7.4 : 4.38
ABSORPTION
Caco-2 Permeability : -5.041
MDCK Permeability : 0.0000109027
Pgp-inhibitor : 0.612
Pgp-substrate : 0.007
HIA : 0.717
F20% : 0.988
F30% : 0.989
DISTRIBUTION
PPB : 0.98429
VD : 4.735
BBB Penetration : 0.314
Fu : 0.0483543
METABOLISM
CYP 1A2 inhibitor : 0.937
CYP 1A2 substrate : 0.931
CYP 2C19 inhibitor : 0.787
CYP 2C19 substrate : 0.766
CYP 2C9 inhibitor : 0.685
CYP 2C9 substrate : 0.877
CYP 2D6 inhibitor : 0.887
CYP 2D6 substrate : 0.862
CYP 3A4 inhibitor : 0.484
CYP 3A4 substrate : 0.67
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MEDICINAL CHEMISTRY
QED : 0.68
SAscore : 2.173
Fsp : 0.571
MCE-18 : 12
NPscore : 0.007
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 : 0.015
H-HT : 0.038
DILI : 0.039
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.123
FDAMDD : 0.767
Skin Sensitization : 0.699
Carcinogencity : 0.033
Eye Corrosion : 0.976
Eye Irritation : 0.986
Respiratory Toxicity : 0.708
Bioconcentration Factor : 2.451
IGC50 : 4.762
LC50FM : 5.35
LC50DM : 5.402
NR-AR : 0.002
NR-AR-LBD: 0.003
NR-AhR : 0.016
NR-Aromatase : 0.027
NR-ER : 0.579
NR-ER-LBD : 0.866
NR-PPAR-gamma : 0.013
SR-ARE : 0.407
SR-ATAD5 : 0.002
SR-HSE : 0.62
SR-MMP : 0.965
SR-p53 : 0.015
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 : 6.094
t1/2 : 0.265
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