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Details of : Gamma-L-Glutamyl-Cysteine
Canonical Smiles : C(Cc(=O)Nc(Cs)C(=O)O)C(C(=O)O)N
Inchi Key : Ritkhvbhsgluln-Whfbiakzsa-N
IUPAC : (2S)-2-Amino-5-[[(1R)-1-Carboxy-2-Sulfanylethyl]Amino]-5-Oxopentanoic Acid
Pubchem ID : 123938
Smiles : NC(CCC(=O)NC(CS)C(=O)O)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 250.06
Volume : 223.469
Density : 1.119
nHA : 7
nHD : 5
nRot : 8
nRing : 0
Max Ring : 0
nHet: 8
fChar : 0
nRig : 3
Flexibility : 2.667
Stereo Centers : 2
TPSA : 129.72
logS : -1.223
logP: -3.105
logD7.4 : -1.268
ABSORPTION
Caco-2 Permeability : -6.624
MDCK Permeability : 0.002904
Pgp-inhibitor : 0
Pgp-substrate : 0.018
HIA : 0.056
F20% : 0.012
F30% : 0.012
DISTRIBUTION
PPB : 0.123833
VD : 0.393
BBB Penetration : 0.126
Fu : 0.822875
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.014
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.034
CYP 2C9 inhibitor : 0.081
CYP 2C9 substrate : 0.423
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.121
CYP 3A4 inhibitor : 0.015
CYP 3A4 substrate : 0.002
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MEDICINAL CHEMISTRY
QED : 0.356
SAscore : 2.933
Fsp : 0.625
MCE-18 : 5
NPscore : 0.607
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.04
DILI : 0.02
AMES Toxicity : 0.779
Rat Oral Acute Toxicity : 0.014
FDAMDD : 0.002
Skin Sensitization : 0.226
Carcinogencity : 0.038
Eye Corrosion : 0.003
Eye Irritation : 0.04
Respiratory Toxicity : 0.225
Bioconcentration Factor : 0.027
IGC50 : 2.578
LC50FM : 3.687
LC50DM : 3.588
NR-AR : 0.283
NR-AR-LBD: 0.011
NR-AhR : 0.009
NR-Aromatase : 0.003
NR-ER : 0.204
NR-ER-LBD : 0.076
NR-PPAR-gamma : 0.025
SR-ARE : 0.08
SR-ATAD5 : 0.005
SR-HSE : 0.006
SR-MMP : 0.009
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.33
t1/2 : 0.688
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