Canonical Smiles : C1Cc([N+](=Cc=C2Cc(Nc(=C2)C(=O)O)C(=O)O)C1)C(=O)[O-]
Inchi Key : Rjiiqbyzgjsodh-Qwrguyrksa-N
IUPAC : (2S)-1-[(2E)-2-[(2S)-2,6-Dicarboxy-2,3-Dihydro-1H-Pyridin-4-Ylidene]Ethylidene]Pyrrolidin-1-Ium-2-Carboxylate
Pubchem ID : 6096870
Smiles : O=C(O)C1=NC(C(=O)O)CC(=CC=[N+]2CCCC2C(=O)[O-])C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 308.1
Volume : 292.503
Density : 1.053
nHA : 8
nHD : 2
nRot : 4
nRing : 2
Max Ring : 6
nHet: 8
fChar : 0
nRig : 16
Flexibility : 0.25
Stereo Centers : 2
TPSA : 130.1
logS : -0.691
logP: -2.769
logD7.4 : -1.888
ABSORPTION
Caco-2 Permeability : -6.16
MDCK Permeability : 0.000101298
Pgp-inhibitor : 0
Pgp-substrate : 0.017
HIA : 0.963
F20% : 0.031
F30% : 0.027
DISTRIBUTION
PPB : 0.0786198
VD : 0.475
BBB Penetration : 0.194
Fu : 0.830363
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.024
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0.112
CYP 2C9 substrate : 0.072
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.101
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.005
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MEDICINAL CHEMISTRY
QED : 0.62
SAscore : 5.228
Fsp : 0.5
MCE-18 : 37.333
NPscore : 1.061
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.003
H-HT : 0.757
DILI : 0.874
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.016
FDAMDD : 0.035
Skin Sensitization : 0.946
Carcinogencity : 0.089
Eye Corrosion : 0.894
Eye Irritation : 0.81
Respiratory Toxicity : 0.969
Bioconcentration Factor : -0.223
IGC50 : 2.728
LC50FM : 4.119
LC50DM : 3.745
NR-AR : 0.009
NR-AR-LBD: 0.014
NR-AhR : 0.018
NR-Aromatase : 0.004
NR-ER : 0.24
NR-ER-LBD : 0.158
NR-PPAR-gamma : 0.016
SR-ARE : 0.168
SR-ATAD5 : 0.003
SR-HSE : 0.021
SR-MMP : 0.015
SR-p53 : 0.026
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.088
t1/2 : 0.701
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