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Details of : N-trans-feruloyl tyramine
Canonical Smiles : COC1=C(C=CC(=C1)C=CC(=O)NCCC2=CC=C(C=C2)O)O
Inchi Key : NPNNKDMSXVRADT-WEVVVXLNSA-N
IUPAC : (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
Pubchem ID : 5280537
Smiles : COc1cc(C=CC(=O)NCCc2ccc(O)cc2)ccc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 313.13
Volume : 327.837
Density : 0.955
nHA : 5
nHD : 3
nRot : 7
nRing : 2
Max Ring : 6
nHet: 5
fChar : 0
nRig : 14
Flexibility : 0.5
Stereo Centers : 0
TPSA : 78.79
logS : -3.054
logP: 2.538
logD7.4 : 2.914
ABSORPTION
Caco-2 Permeability : -4.86
MDCK Permeability : 0.0000137139
Pgp-inhibitor : 0.035
Pgp-substrate : 0.108
HIA : 0.009
F20% : 0.022
F30% : 0.382
DISTRIBUTION
PPB : 0.968329
VD : 0.567
BBB Penetration : 0.111
Fu : 0.0180034
METABOLISM
CYP 1A2 inhibitor : 0.88
CYP 1A2 substrate : 0.789
CYP 2C19 inhibitor : 0.736
CYP 2C19 substrate : 0.095
CYP 2C9 inhibitor : 0.742
CYP 2C9 substrate : 0.947
CYP 2D6 inhibitor : 0.739
CYP 2D6 substrate : 0.905
CYP 3A4 inhibitor : 0.584
CYP 3A4 substrate : 0.321
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MEDICINAL CHEMISTRY
QED : 0.716
SAscore : 1.987
Fsp : 0.167
MCE-18 : 12
NPscore : 0.324
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.255
H-HT : 0.245
DILI : 0.047
AMES Toxicity : 0.228
Rat Oral Acute Toxicity : 0.269
FDAMDD : 0.843
Skin Sensitization : 0.94
Carcinogencity : 0.507
Eye Corrosion : 0.003
Eye Irritation : 0.113
Respiratory Toxicity : 0.475
Bioconcentration Factor : 0.591
IGC50 : 3.956
LC50FM : 4.428
LC50DM : 4.699
NR-AR : 0.45
NR-AR-LBD: 0.151
NR-AhR : 0.748
NR-Aromatase : 0.246
NR-ER : 0.841
NR-ER-LBD : 0.745
NR-PPAR-gamma : 0.026
SR-ARE : 0.888
SR-ATAD5 : 0.868
SR-HSE : 0.754
SR-MMP : 0.841
SR-p53 : 0.83
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 7
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 12.482
t1/2 : 0.929
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