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Details of : Gamma-L-Glutamyl-L-Phenylalanine
Canonical Smiles : C1=Cc=C(C=C1)Cc(C(=O)O)Nc(=O)Ccc(C(=O)O)N
Inchi Key : Xhhohzpnyfqjkl-Qwrguyrksa-N
IUPAC : (2S)-2-Amino-5-[[(1S)-1-Carboxy-2-Phenylethyl]Amino]-5-Oxopentanoic Acid
Pubchem ID : 111299
Smiles : NC(CCC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 294.12
Volume : 292.27
Density : 1.006
nHA : 7
nHD : 5
nRot : 9
nRing : 1
Max Ring : 6
nHet: 7
fChar : 0
nRig : 9
Flexibility : 1
Stereo Centers : 2
TPSA : 129.72
logS : -1.738
logP: -2.314
logD7.4 : -0.551
ABSORPTION
Caco-2 Permeability : -6.238
MDCK Permeability : 0.00242507
Pgp-inhibitor : 0
Pgp-substrate : 0.036
HIA : 0.182
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.220322
VD : 0.296
BBB Penetration : 0.277
Fu : 0.643031
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.016
CYP 2C19 inhibitor : 0.062
CYP 2C19 substrate : 0.042
CYP 2C9 inhibitor : 0.063
CYP 2C9 substrate : 0.606
CYP 2D6 inhibitor : 0.08
CYP 2D6 substrate : 0.146
CYP 3A4 inhibitor : 0.024
CYP 3A4 substrate : 0.013
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MEDICINAL CHEMISTRY
QED : 0.533
SAscore : 2.531
Fsp : 0.357
MCE-18 : 18
NPscore : 0.318
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 : 0.024
H-HT : 0.064
DILI : 0.022
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.005
Skin Sensitization : 0.153
Carcinogencity : 0.025
Eye Corrosion : 0.003
Eye Irritation : 0.033
Respiratory Toxicity : 0.039
Bioconcentration Factor : 0.064
IGC50 : 2.514
LC50FM : 3.327
LC50DM : 3.405
NR-AR : 0.676
NR-AR-LBD: 0.189
NR-AhR : 0.019
NR-Aromatase : 0.006
NR-ER : 0.181
NR-ER-LBD : 0.119
NR-PPAR-gamma : 0.038
SR-ARE : 0.044
SR-ATAD5 : 0.007
SR-HSE : 0.006
SR-MMP : 0.01
SR-p53 : 0.01
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 : 3.935
t1/2 : 0.757
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