Canonical Smiles : Cc(=Cc=Cc=C(C)C=Cc=C(C)C(=O)O)C=Cc=C(C)C(=O)O
Inchi Key : Pankhbynkqnahn-Mqqnzmfnsa-N
IUPAC : (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-Tetramethylhexadeca-2,4,6,8,10,12,14-Heptaenedioic Acid
Pubchem ID : 5281232
Smiles : CC(C=CC=C(C)C(=O)O)=CC=CC=C(C)C=CC=C(C)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 328.17
Volume : 365.909
Density : 0.897
nHA : 4
nHD : 2
nRot : 8
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 9
Flexibility : 0.889
Stereo Centers : 0
TPSA : 74.6
logS : -3.427
logP: 5.321
logD7.4 : 5.6
ABSORPTION
Caco-2 Permeability : -5.494
MDCK Permeability : 0.0000198791
Pgp-inhibitor : 0
Pgp-substrate : 0.018
HIA : 0.128
F20% : 0.008
F30% : 0.008
DISTRIBUTION
PPB : 0.904547
VD : 0.603
BBB Penetration : 0.241
Fu : 0.0688621
METABOLISM
CYP 1A2 inhibitor : 0.097
CYP 1A2 substrate : 0.154
CYP 2C19 inhibitor : 0.062
CYP 2C19 substrate : 0.052
CYP 2C9 inhibitor : 0.312
CYP 2C9 substrate : 0.142
CYP 2D6 inhibitor : 0.034
CYP 2D6 substrate : 0.341
CYP 3A4 inhibitor : 0.002
CYP 3A4 substrate : 0.06
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MEDICINAL CHEMISTRY
QED : 0.504
SAscore : 3.35
Fsp : 0.2
MCE-18 : 0
NPscore : 1.361
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.301
H-HT : 0.879
DILI : 0.497
AMES Toxicity : 0.937
Rat Oral Acute Toxicity : 0.569
FDAMDD : 0.932
Skin Sensitization : 0.978
Carcinogencity : 0.123
Eye Corrosion : 0.003
Eye Irritation : 0.053
Respiratory Toxicity : 0.718
Bioconcentration Factor : 0.081
IGC50 : 3.712
LC50FM : 5.61
LC50DM : 4.516
NR-AR : 0.032
NR-AR-LBD: 0.001
NR-AhR : 0.024
NR-Aromatase : 0.002
NR-ER : 0.064
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.001
SR-ARE : 0.981
SR-ATAD5 : 0.003
SR-HSE : 0.086
SR-MMP : 0.047
SR-p53 : 0.137
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 0.503
t1/2 : 0.908
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