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Details of : γ-glutamyl peptide
Canonical Smiles : N[C@@H](CC[C]=O)C(=O)O
Inchi Key : QBNYHGSHPOMNFJ-BYPYZUCNSA-N
IUPAC :
Pubchem ID :
Smiles : NC(CC[C]=O)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 130.05
Volume : 125.813
Density : 1.034
nHA : 4
nHD : 3
nRot : 4
nRing : 0
Max Ring : 0
nHet: 4
fChar : 0
nRig : 2
Flexibility : 2
Stereo Centers : 1
TPSA : 80.39
logS : -0.613
logP: -3.043
logD7.4 : -1.338
ABSORPTION
Caco-2 Permeability : -5.832
MDCK Permeability : 0.00392831
Pgp-inhibitor : 0.003
Pgp-substrate : 0.072
HIA : 0.021
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.185712
VD : 0.415
BBB Penetration : 0.176
Fu : 0.854586
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.045
CYP 2C19 inhibitor : 0.044
CYP 2C19 substrate : 0.053
CYP 2C9 inhibitor : 0.035
CYP 2C9 substrate : 0.24
CYP 2D6 inhibitor : 0.036
CYP 2D6 substrate : 0.244
CYP 3A4 inhibitor : 0.011
CYP 3A4 substrate : 0.031
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MEDICINAL CHEMISTRY
QED : 0.526
SAscore : 3.59
Fsp : 0.6
MCE-18 : 2
NPscore : 0.988
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 : 0.018
H-HT : 0.027
DILI : 0.011
AMES Toxicity : 0.351
Rat Oral Acute Toxicity : 0.038
FDAMDD : 0.008
Skin Sensitization : 0.384
Carcinogencity : 0.03
Eye Corrosion : 0.059
Eye Irritation : 0.163
Respiratory Toxicity : 0.208
Bioconcentration Factor : 0.237
IGC50 : 2.556
LC50FM : 3.35
LC50DM : 3.247
NR-AR : 0.06
NR-AR-LBD: 0.023
NR-AhR : 0.013
NR-Aromatase : 0.008
NR-ER : 0.08
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.007
SR-ARE : 0.025
SR-ATAD5 : 0.008
SR-HSE : 0.005
SR-MMP : 0.007
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 : 9.5
t1/2 : 0.751
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