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Details of : Gamma-L-Glutamyl-Methionine
Canonical Smiles : CSCCC(C(=O)O)NC(=O)CCC(C(=O)O)N
Inchi Key : RQNSKRXMANOPQY-BQBZGAKWSA-N
IUPAC : (2S)-2-amino-5-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-5-oxopentanoic acid
Pubchem ID : 7009567
Smiles : CSCCC(NC(=O)CCC(N)C(=O)O)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 278.09
Volume : 258.061
Density : 1.078
nHA : 7
nHD : 5
nRot : 10
nRing : 0
Max Ring : 0
nHet: 8
fChar : 0
nRig : 3
Flexibility : 3.333
Stereo Centers : 2
TPSA : 129.72
logS : -1.576
logP: -3.018
logD7.4 : -0.876
ABSORPTION
Caco-2 Permeability : -6.336
MDCK Permeability : 0.0000132871
Pgp-inhibitor : 0
Pgp-substrate : 0.374
HIA : 0.029
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.127951
VD : 0.39
BBB Penetration : 0.423
Fu : 0.788832
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.023
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.038
CYP 2C9 inhibitor : 0.088
CYP 2C9 substrate : 0.502
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.122
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.005
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MEDICINAL CHEMISTRY
QED : 0.447
SAscore : 2.885
Fsp : 0.7
MCE-18 : 5
NPscore : 0.051
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.034
DILI : 0.018
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.005
Skin Sensitization : 0.1
Carcinogencity : 0.067
Eye Corrosion : 0.003
Eye Irritation : 0.039
Respiratory Toxicity : 0.031
Bioconcentration Factor : 0.051
IGC50 : 2.42
LC50FM : 3.586
LC50DM : 3.32
NR-AR : 0.304
NR-AR-LBD: 0.007
NR-AhR : 0.012
NR-Aromatase : 0.005
NR-ER : 0.148
NR-ER-LBD : 0.041
NR-PPAR-gamma : 0.026
SR-ARE : 0.046
SR-ATAD5 : 0.005
SR-HSE : 0.005
SR-MMP : 0.008
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 3.086
t1/2 : 0.778
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