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Details of : Gamma-L-Glutamyl-L-Valine
Canonical Smiles : CC(C)C(C(=O)O)NC(=O)CCC(C(=O)O)N
Inchi Key : AQAKHZVPOOGUCK-UHFFFAOYSA-N
IUPAC : 2-amino-5-[(1-carboxy-2-methylpropyl)amino]-5-oxopentanoic acid
Pubchem ID : 5317736
Smiles : CC(C)C(NC(=O)CCC(N)C(=O)O)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 246.12
Volume : 239.552
Density : 1.027
nHA : 7
nHD : 5
nRot : 8
nRing : 0
Max Ring : 0
nHet: 7
fChar : 0
nRig : 3
Flexibility : 2.667
Stereo Centers : 2
TPSA : 129.72
logS : -1.545
logP: -3.081
logD7.4 : -0.818
ABSORPTION
Caco-2 Permeability : -6.228
MDCK Permeability : 0.00540804
Pgp-inhibitor : 0
Pgp-substrate : 0.163
HIA : 0.053
F20% : 0.003
F30% : 0.002
DISTRIBUTION
PPB : 0.0890789
VD : 0.345
BBB Penetration : 0.573
Fu : 0.777914
METABOLISM
CYP 1A2 inhibitor : 0.003
CYP 1A2 substrate : 0.019
CYP 2C19 inhibitor : 0.043
CYP 2C19 substrate : 0.04
CYP 2C9 inhibitor : 0.135
CYP 2C9 substrate : 0.682
CYP 2D6 inhibitor : 0.047
CYP 2D6 substrate : 0.109
CYP 3A4 inhibitor : 0.022
CYP 3A4 substrate : 0.018
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MEDICINAL CHEMISTRY
QED : 0.474
SAscore : 2.747
Fsp : 0.7
MCE-18 : 6
NPscore : 0.387
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 : 0.047
DILI : 0.031
AMES Toxicity : 0.011
Rat Oral Acute Toxicity : 0.007
FDAMDD : 0.003
Skin Sensitization : 0.148
Carcinogencity : 0.012
Eye Corrosion : 0.003
Eye Irritation : 0.037
Respiratory Toxicity : 0.055
Bioconcentration Factor : -0.024
IGC50 : 2.539
LC50FM : 3.456
LC50DM : 3.252
NR-AR : 0.747
NR-AR-LBD: 0.002
NR-AhR : 0.009
NR-Aromatase : 0.003
NR-ER : 0.313
NR-ER-LBD : 0.08
NR-PPAR-gamma : 0.013
SR-ARE : 0.038
SR-ATAD5 : 0.007
SR-HSE : 0.007
SR-MMP : 0.01
SR-p53 : 0.009
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 : 4.157
t1/2 : 0.683
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