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Details of : N(1)-N(10)-Caffeoyl-Feruloyl-Spermidine
Canonical Smiles : COC1=C(C=CC(=C1)C=CC(=O)N(CCCCNC(=O)C=CC2=CC(=C(C=C2)O)O)CCCN)O
Inchi Key : MCYDDLUOXIWPQU-MKICQXMISA-N
IUPAC : (E)-N-[4-[3-aminopropyl-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]butyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
Pubchem ID : 129850177
Smiles : COc1cc(C=CC(=O)N(CCCN)CCCCNC(=O)C=Cc2ccc(O)c(O)c2)ccc1O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 483.24
Volume : 500.506
Density : 0.966
nHA : 9
nHD : 6
nRot : 15
nRing : 2
Max Ring : 6
nHet: 9
fChar : 0
nRig : 16
Flexibility : 0.938
Stereo Centers : 0
TPSA : 145.35
logS : -2.45
logP: 1.748
logD7.4 : 2.001
ABSORPTION
Caco-2 Permeability : -5.884
MDCK Permeability : 0.00000496815
Pgp-inhibitor : 0.011
Pgp-substrate : 0.99
HIA : 0.955
F20% : 0.925
F30% : 0.99
DISTRIBUTION
PPB : 0.923116
VD : 0.862
BBB Penetration : 0.029
Fu : 0.0565501
METABOLISM
CYP 1A2 inhibitor : 0.155
CYP 1A2 substrate : 0.377
CYP 2C19 inhibitor : 0.086
CYP 2C19 substrate : 0.054
CYP 2C9 inhibitor : 0.173
CYP 2C9 substrate : 0.63
CYP 2D6 inhibitor : 0.031
CYP 2D6 substrate : 0.842
CYP 3A4 inhibitor : 0.132
CYP 3A4 substrate : 0.105
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MEDICINAL CHEMISTRY
QED : 0.167
SAscore : 2.699
Fsp : 0.308
MCE-18 : 15
NPscore : 0.149
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 2
TOXICOLOGY
hERG Blockers : 0.425
H-HT : 0.101
DILI : 0.041
AMES Toxicity : 0.048
Rat Oral Acute Toxicity : 0.584
FDAMDD : 0.401
Skin Sensitization : 0.964
Carcinogencity : 0.116
Eye Corrosion : 0.003
Eye Irritation : 0.014
Respiratory Toxicity : 0.923
Bioconcentration Factor : 0.556
IGC50 : 3.747
LC50FM : 4.699
LC50DM : 4.601
NR-AR : 0.541
NR-AR-LBD: 0.66
NR-AhR : 0.664
NR-Aromatase : 0.579
NR-ER : 0.662
NR-ER-LBD : 0.151
NR-PPAR-gamma : 0.439
SR-ARE : 0.828
SR-ATAD5 : 0.708
SR-HSE : 0.954
SR-MMP : 0.833
SR-p53 : 0.916
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 12
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 4
EXCRETION
CL : 10.42
t1/2 : 0.924
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