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Details of : N-1-N-5-N-10-Tri-Trans-4-Coumaroyl-Spermidine
Canonical Smiles : C1=CC(=CC=C1C=CC(=O)NCCCCN(CCCNC(=O)C=CC2=CC=C(C=C2)O)C(=O)C=CC3=CC=C(C=C3)O)O
Inchi Key : PFDVWJCSCYDRMZ-UHFFFAOYSA-N
IUPAC : 3-(4-hydroxyphenyl)-N-[4-[3-(4-hydroxyphenyl)prop-2-enoyl-[3-[3-(4-hydroxyphenyl)prop-2-enoylamino]propyl]amino]butyl]prop-2-enamide
Pubchem ID : 72739177
Smiles : O=C(C=Cc1ccc(O)cc1)NCCCCN(CCCNC(=O)C=Cc1ccc(O)cc1)C(=O)C=Cc1ccc(O)cc1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 583.27
Volume : 617.135
Density : 0.945
nHA : 9
nHD : 5
nRot : 18
nRing : 3
Max Ring : 6
nHet: 9
fChar : 0
nRig : 24
Flexibility : 0.75
Stereo Centers : 0
TPSA : 139.2
logS : -3.425
logP: 3.564
logD7.4 : 3.632
ABSORPTION
Caco-2 Permeability : -5.616
MDCK Permeability : 0.0000112635
Pgp-inhibitor : 0.514
Pgp-substrate : 0.936
HIA : 0.619
F20% : 0.005
F30% : 0.837
DISTRIBUTION
PPB : 0.990761
VD : 0.514
BBB Penetration : 0.031
Fu : 0.00429623
METABOLISM
CYP 1A2 inhibitor : 0.143
CYP 1A2 substrate : 0.033
CYP 2C19 inhibitor : 0.422
CYP 2C19 substrate : 0.05
CYP 2C9 inhibitor : 0.468
CYP 2C9 substrate : 0.974
CYP 2D6 inhibitor : 0.103
CYP 2D6 substrate : 0.909
CYP 3A4 inhibitor : 0.698
CYP 3A4 substrate : 0.197
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MEDICINAL CHEMISTRY
QED : 0.132
SAscore : 2.743
Fsp : 0.206
MCE-18 : 19
NPscore : -0.171
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.584
H-HT : 0.092
DILI : 0.026
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.291
FDAMDD : 0.181
Skin Sensitization : 0.969
Carcinogencity : 0.172
Eye Corrosion : 0.003
Eye Irritation : 0.013
Respiratory Toxicity : 0.774
Bioconcentration Factor : 0.385
IGC50 : 4.415
LC50FM : 4.775
LC50DM : 4.72
NR-AR : 0.102
NR-AR-LBD: 0.853
NR-AhR : 0.527
NR-Aromatase : 0.846
NR-ER : 0.981
NR-ER-LBD : 0.927
NR-PPAR-gamma : 0.062
SR-ARE : 0.974
SR-ATAD5 : 0.923
SR-HSE : 0.972
SR-MMP : 0.966
SR-p53 : 0.972
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 6.844
t1/2 : 0.921
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