Canonical Smiles : C1C(C(C(C(O1)[N+]2=CC=CC(=C2)C(=O)[O-])O)O)O
Inchi Key : CXAXMXZAQOSPOI-AXTSPUMRSA-N
IUPAC : 1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]pyridin-1-ium-3-carboxylate
Pubchem ID : 192138
Smiles : O=C([O-])c1ccc[n+](C2OCC(O)C(O)C2O)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 255.07
Volume : 234.892
Density : 1.086
nHA : 7
nHD : 3
nRot : 2
nRing : 2
Max Ring : 6
nHet: 7
fChar : 0
nRig : 13
Flexibility : 0.154
Stereo Centers : 4
TPSA : 113.93
logS : -0.474
logP: -2.268
logD7.4 : -2.042
ABSORPTION
Caco-2 Permeability : -5.735
MDCK Permeability : 0.000795659
Pgp-inhibitor : 0
Pgp-substrate : 0.444
HIA : 0.971
F20% : 0.508
F30% : 0.995
DISTRIBUTION
PPB : 0.0939898
VD : 0.356
BBB Penetration : 0.732
Fu : 0.909729
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.045
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.059
CYP 2C9 inhibitor : 0.001
CYP 2C9 substrate : 0.074
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.097
CYP 3A4 inhibitor : 0.003
CYP 3A4 substrate : 0.01
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MEDICINAL CHEMISTRY
QED : 0.484
SAscore : 4.532
Fsp : 0.455
MCE-18 : 47.125
NPscore : 0.982
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 : 0.012
H-HT : 0.328
DILI : 0.865
AMES Toxicity : 0.036
Rat Oral Acute Toxicity : 0.04
FDAMDD : 0.007
Skin Sensitization : 0.04
Carcinogencity : 0.032
Eye Corrosion : 0.003
Eye Irritation : 0.018
Respiratory Toxicity : 0.012
Bioconcentration Factor : 0.176
IGC50 : 1.448
LC50FM : 1.66
LC50DM : 3.177
NR-AR : 0.029
NR-AR-LBD: 0.093
NR-AhR : 0.006
NR-Aromatase : 0.004
NR-ER : 0.099
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.003
SR-ARE : 0.023
SR-ATAD5 : 0.016
SR-HSE : 0.004
SR-MMP : 0.007
SR-p53 : 0.005
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 1.637
t1/2 : 0.862
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