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Details of : Trigonelline
Canonical Smiles : C[N+]1=Cc=Cc(=C1)C(=O)[O-]
Inchi Key : Wwnnzcokkkdopx-Uhfffaoysa-N
IUPAC : 1-Methylpyridin-1-Ium-3-Carboxylate
Pubchem ID : 5570
Smiles : C[n+]1cccc(C(=O)[O-])c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 137.05
Volume : 139.103
Density : 0.985
nHA : 3
nHD : 0
nRot : 1
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 7
Flexibility : 0.143
Stereo Centers : 0
TPSA : 44.01
logS : 0.568
logP: -1.936
logD7.4 : -2.155
ABSORPTION
Caco-2 Permeability : -5.222
MDCK Permeability : 0.0000329987
Pgp-inhibitor : 0
Pgp-substrate : 0.996
HIA : 0.947
F20% : 0.91
F30% : 0.965
DISTRIBUTION
PPB : 0.0895804
VD : 0.688
BBB Penetration : 0.524
Fu : 0.95795
METABOLISM
CYP 1A2 inhibitor : 0.026
CYP 1A2 substrate : 0.72
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.114
CYP 2C9 inhibitor : 0.005
CYP 2C9 substrate : 0.05
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.078
CYP 3A4 inhibitor : 0.004
CYP 3A4 substrate : 0.079
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MEDICINAL CHEMISTRY
QED : 0.46
SAscore : 3.449
Fsp : 0.143
MCE-18 : 6
NPscore : 0.081
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.015
H-HT : 0.759
DILI : 0.087
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.197
FDAMDD : 0.012
Skin Sensitization : 0.199
Carcinogencity : 0.606
Eye Corrosion : 0.118
Eye Irritation : 0.993
Respiratory Toxicity : 0.102
Bioconcentration Factor : 0.11
IGC50 : 1.926
LC50FM : 2.675
LC50DM : 3.013
NR-AR : 0.238
NR-AR-LBD: 0.11
NR-AhR : 0.016
NR-Aromatase : 0.003
NR-ER : 0.075
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.015
SR-ATAD5 : 0.006
SR-HSE : 0.045
SR-MMP : 0.008
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.669
t1/2 : 0.872
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