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Details of : Gamma-L-Glutamyl-S-(2-Carboxy-1-Propyl)-Cysteineglycine
Canonical Smiles : CC(CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)O
Inchi Key : JQWABENXVMJJMW-UHFFFAOYSA-N
IUPAC : 2-amino-5-[[1-(carboxymethylamino)-3-(2-carboxypropylsulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Pubchem ID : 20140672
Smiles : CC(CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 393.12
Volume : 359.339
Density : 1.094
nHA : 11
nHD : 7
nRot : 15
nRing : 0
Max Ring : 0
nHet: 12
fChar : 0
nRig : 5
Flexibility : 3
Stereo Centers : 3
TPSA : 196.12
logS : -1.513
logP: -3.86
logD7.4 : -0.374
ABSORPTION
Caco-2 Permeability : -6.887
MDCK Permeability : 0.0000115473
Pgp-inhibitor : 0
Pgp-substrate : 0.539
HIA : 0.095
F20% : 0.004
F30% : 0.004
DISTRIBUTION
PPB : 0.125456
VD : 0.386
BBB Penetration : 0.054
Fu : 0.74039
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.005
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.025
CYP 2C9 inhibitor : 0.129
CYP 2C9 substrate : 0.558
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.106
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0
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MEDICINAL CHEMISTRY
QED : 0.21
SAscore : 3.44
Fsp : 0.643
MCE-18 : 8
NPscore : 0.515
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.01
H-HT : 0.029
DILI : 0.008
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.002
FDAMDD : 0.002
Skin Sensitization : 0.105
Carcinogencity : 0.035
Eye Corrosion : 0.003
Eye Irritation : 0.045
Respiratory Toxicity : 0.025
Bioconcentration Factor : -0.081
IGC50 : 2.4
LC50FM : 3.809
LC50DM : 3.605
NR-AR : 0.911
NR-AR-LBD: 0.154
NR-AhR : 0.004
NR-Aromatase : 0.004
NR-ER : 0.494
NR-ER-LBD : 0.747
NR-PPAR-gamma : 0.047
SR-ARE : 0.077
SR-ATAD5 : 0.005
SR-HSE : 0.005
SR-MMP : 0.011
SR-p53 : 0.008
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 : 2.209
t1/2 : 0.857
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