Canonical Smiles : C1C(Nc(=Cc1=Cc=Nc(Ccc(=O)N)C(=O)O)C(=O)O)C(=O)O
Inchi Key : Pdbjjfjknsktsw-Mewjkskxsa-N
IUPAC : (2S,4E)-4-[2-[(1S)-4-Amino-1-Carboxy-4-Oxobutyl]Iminoethylidene]-2,3-Dihydro-1H-Pyridine-2,6-Dicarboxylic Acid
Pubchem ID : 135438599
Smiles : NC(=O)CCC(N=CCc1cc(C(=O)O)nc(C(O)O)c1)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 339.11
Volume : 318.21
Density : 1.066
nHA : 10
nHD : 6
nRot : 9
nRing : 1
Max Ring : 6
nHet: 10
fChar : 0
nRig : 10
Flexibility : 0.9
Stereo Centers : 1
TPSA : 183.4
logS : -1.456
logP: -1.387
logD7.4 : -0.474
ABSORPTION
Caco-2 Permeability : -6.152
MDCK Permeability : 0.00201757
Pgp-inhibitor : 0
Pgp-substrate : 0.637
HIA : 0.229
F20% : 0.741
F30% : 0.998
DISTRIBUTION
PPB : 0.332533
VD : 0.384
BBB Penetration : 0.324
Fu : 0.692256
METABOLISM
CYP 1A2 inhibitor : 0.004
CYP 1A2 substrate : 0.021
CYP 2C19 inhibitor : 0.019
CYP 2C19 substrate : 0.029
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.095
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.086
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.002
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MEDICINAL CHEMISTRY
QED : 0.283
SAscore : 3.692
Fsp : 0.357
MCE-18 : 22
NPscore : 0.49
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.017
H-HT : 0.364
DILI : 0.922
AMES Toxicity : 0.004
Rat Oral Acute Toxicity : 0.001
FDAMDD : 0.055
Skin Sensitization : 0.065
Carcinogencity : 0.006
Eye Corrosion : 0.003
Eye Irritation : 0.022
Respiratory Toxicity : 0.819
Bioconcentration Factor : -0.309
IGC50 : 1.044
LC50FM : 2.273
LC50DM : 1.61
NR-AR : 0.571
NR-AR-LBD: 0.01
NR-AhR : 0.006
NR-Aromatase : 0.002
NR-ER : 0.23
NR-ER-LBD : 0.045
NR-PPAR-gamma : 0.026
SR-ARE : 0.026
SR-ATAD5 : 0.006
SR-HSE : 0.023
SR-MMP : 0.032
SR-p53 : 0.014
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 1.805
t1/2 : 0.698
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