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Details of : γ-glutamyl amino acid
Canonical Smiles : N[C@@H](CCC(=O)[NH])C(=O)O
Inchi Key : YYQSROFIZVWJHG-VKHMYHEASA-N
IUPAC :
Pubchem ID :
Smiles : [NH]C(=O)CCC(N)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 145.06
Volume : 136.809
Density : 1.06
nHA : 5
nHD : 4
nRot : 4
nRing : 0
Max Ring : 0
nHet: 5
fChar : 0
nRig : 2
Flexibility : 2
Stereo Centers : 1
TPSA : 104.19
logS : -1.011
logP: -3.441
logD7.4 : -1.133
ABSORPTION
Caco-2 Permeability : -6.191
MDCK Permeability : 0.00595883
Pgp-inhibitor : 0.002
Pgp-substrate : 0.594
HIA : 0.016
F20% : 0.004
F30% : 0.003
DISTRIBUTION
PPB : 0.0737494
VD : 0.39
BBB Penetration : 0.815
Fu : 0.901038
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.034
CYP 2C19 inhibitor : 0.043
CYP 2C19 substrate : 0.047
CYP 2C9 inhibitor : 0.094
CYP 2C9 substrate : 0.234
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.154
CYP 3A4 inhibitor : 0.01
CYP 3A4 substrate : 0.024
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MEDICINAL CHEMISTRY
QED : 0.528
SAscore : 3.413
Fsp : 0.6
MCE-18 : 3
NPscore : 1.084
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.014
H-HT : 0.041
DILI : 0.015
AMES Toxicity : 0.043
Rat Oral Acute Toxicity : 0.02
FDAMDD : 0.006
Skin Sensitization : 0.13
Carcinogencity : 0.029
Eye Corrosion : 0.003
Eye Irritation : 0.054
Respiratory Toxicity : 0.053
Bioconcentration Factor : 0.016
IGC50 : 2.154
LC50FM : 2.633
LC50DM : 3.087
NR-AR : 0.169
NR-AR-LBD: 0.01
NR-AhR : 0.007
NR-Aromatase : 0.005
NR-ER : 0.2
NR-ER-LBD : 0.03
NR-PPAR-gamma : 0.003
SR-ARE : 0.019
SR-ATAD5 : 0.005
SR-HSE : 0.007
SR-MMP : 0.006
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 5.584
t1/2 : 0.53
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