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Details of : Gamma-Glutamyl-Leucine
Canonical Smiles : CC(C)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
Inchi Key : MYFMARDICOWMQP-YUMQZZPRSA-N
IUPAC : (2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-4-methylpentanoic acid
Pubchem ID : 151023
Smiles : CC(C)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 260.14
Volume : 256.848
Density : 1.013
nHA : 7
nHD : 5
nRot : 9
nRing : 0
Max Ring : 0
nHet: 7
fChar : 0
nRig : 3
Flexibility : 3
Stereo Centers : 2
TPSA : 129.72
logS : -1.356
logP: -2.416
logD7.4 : -0.505
ABSORPTION
Caco-2 Permeability : -6.232
MDCK Permeability : 0.00497401
Pgp-inhibitor : 0
Pgp-substrate : 0.037
HIA : 0.064
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.0803306
VD : 0.371
BBB Penetration : 0.567
Fu : 0.801316
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.019
CYP 2C19 inhibitor : 0.053
CYP 2C19 substrate : 0.041
CYP 2C9 inhibitor : 0.06
CYP 2C9 substrate : 0.768
CYP 2D6 inhibitor : 0.068
CYP 2D6 substrate : 0.116
CYP 3A4 inhibitor : 0.022
CYP 3A4 substrate : 0.009
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MEDICINAL CHEMISTRY
QED : 0.478
SAscore : 2.751
Fsp : 0.727
MCE-18 : 6
NPscore : 0.528
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.045
DILI : 0.017
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.011
FDAMDD : 0.003
Skin Sensitization : 0.189
Carcinogencity : 0.025
Eye Corrosion : 0.003
Eye Irritation : 0.052
Respiratory Toxicity : 0.041
Bioconcentration Factor : 0.079
IGC50 : 2.653
LC50FM : 3.487
LC50DM : 3.274
NR-AR : 0.871
NR-AR-LBD: 0.005
NR-AhR : 0.011
NR-Aromatase : 0.003
NR-ER : 0.293
NR-ER-LBD : 0.145
NR-PPAR-gamma : 0.043
SR-ARE : 0.042
SR-ATAD5 : 0.006
SR-HSE : 0.007
SR-MMP : 0.01
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 : 4.359
t1/2 : 0.733
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