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Details of : Diferuloyl-Spermidine
Canonical Smiles : COC1=C(C=CC(=C1)C=CC(=O)C(CCCNCCCN)N(C(=O)C=CC2=CC=C(C=C2)O)C(=O)C=CC3=CC(=C(C=C3)O)OC)O
Inchi Key : XCHWSFKJTJGLLK-ZYGWAOORSA-N
IUPAC : (E)-N-[(E)-7-(3-aminopropylamino)-1-(4-hydroxy-3-methoxyphenyl)-3-oxohept-1-en-4-yl]-N-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-3-(4-hydroxyphenyl)prop-2-enamide
Pubchem ID : 129852369
Smiles : COc1cc(C=CC(=O)C(CCCNCCCN)N(C(=O)C=Cc2ccc(O)cc2)C(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 643.29
Volume : 669.308
Density : 0.961
nHA : 11
nHD : 6
nRot : 19
nRing : 3
Max Ring : 6
nHet: 11
fChar : 0
nRig : 24
Flexibility : 0.792
Stereo Centers : 1
TPSA : 171.65
logS : -3.822
logP: 2.881
logD7.4 : 2.35
ABSORPTION
Caco-2 Permeability : -5.936
MDCK Permeability : 0.0000088405
Pgp-inhibitor : 0.707
Pgp-substrate : 0.927
HIA : 0.943
F20% : 0.43
F30% : 0.981
DISTRIBUTION
PPB : 0.951768
VD : 1.06
BBB Penetration : 0.008
Fu : 0.0189329
METABOLISM
CYP 1A2 inhibitor : 0.084
CYP 1A2 substrate : 0.618
CYP 2C19 inhibitor : 0.068
CYP 2C19 substrate : 0.064
CYP 2C9 inhibitor : 0.113
CYP 2C9 substrate : 0.776
CYP 2D6 inhibitor : 0.055
CYP 2D6 substrate : 0.889
CYP 3A4 inhibitor : 0.538
CYP 3A4 substrate : 0.738
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MEDICINAL CHEMISTRY
QED : 0.106
SAscore : 3.676
Fsp : 0.25
MCE-18 : 44
NPscore : 0.317
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 4
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.487
H-HT : 0.517
DILI : 0.238
AMES Toxicity : 0.111
Rat Oral Acute Toxicity : 0.388
FDAMDD : 0.292
Skin Sensitization : 0.97
Carcinogencity : 0.124
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.713
Bioconcentration Factor : 0.933
IGC50 : 4.825
LC50FM : 5.472
LC50DM : 5.843
NR-AR : 0.689
NR-AR-LBD: 0.83
NR-AhR : 0.597
NR-Aromatase : 0.813
NR-ER : 0.847
NR-ER-LBD : 0.322
NR-PPAR-gamma : 0.067
SR-ARE : 0.903
SR-ATAD5 : 0.732
SR-HSE : 0.93
SR-MMP : 0.914
SR-p53 : 0.945
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 8
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 6
EXCRETION
CL : 9.368
t1/2 : 0.911
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