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Details of : Gamma-L-Glutamyl-S-(1-Propenyl)-Cysteine-Sulfoxide
Canonical Smiles : CC=CS(=O)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
Inchi Key : LMNDKWXDMBGGAL-DGLWNAOESA-N
IUPAC : (2S)-2-amino-5-[[(1R)-1-carboxy-2-[(E)-prop-1-enyl]sulfinylethyl]amino]-5-oxopentanoic acid
Pubchem ID : 11174243
Smiles : CC=CS(=O)CC(C(=O)O)NC(=O)CCC(C(=O)O)N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 306.09
Volume : 281.51
Density : 1.087
nHA : 8
nHD : 5
nRot : 10
nRing : 0
Max Ring : 0
nHet: 9
fChar : 0
nRig : 4
Flexibility : 2.5
Stereo Centers : 3
TPSA : 152.78
logS : -1.272
logP: -3.128
logD7.4 : -1.612
ABSORPTION
Caco-2 Permeability : -6.394
MDCK Permeability : 0.00353283
Pgp-inhibitor : 0
Pgp-substrate : 0.648
HIA : 0.069
F20% : 0.007
F30% : 0.007
DISTRIBUTION
PPB : 0.0835411
VD : 0.34
BBB Penetration : 0.436
Fu : 0.803143
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.021
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.037
CYP 2C9 inhibitor : 0.091
CYP 2C9 substrate : 0.704
CYP 2D6 inhibitor : 0.021
CYP 2D6 substrate : 0.12
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.002
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MEDICINAL CHEMISTRY
QED : 0.4
SAscore : 4.374
Fsp : 0.545
MCE-18 : 6
NPscore : 0.549
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.041
DILI : 0.022
AMES Toxicity : 0.108
Rat Oral Acute Toxicity : 0.013
FDAMDD : 0.006
Skin Sensitization : 0.261
Carcinogencity : 0.145
Eye Corrosion : 0.003
Eye Irritation : 0.042
Respiratory Toxicity : 0.13
Bioconcentration Factor : -0.025
IGC50 : 2.782
LC50FM : 3.86
LC50DM : 3.662
NR-AR : 0.382
NR-AR-LBD: 0.092
NR-AhR : 0.01
NR-Aromatase : 0.003
NR-ER : 0.4
NR-ER-LBD : 0.126
NR-PPAR-gamma : 0.106
SR-ARE : 0.169
SR-ATAD5 : 0.004
SR-HSE : 0.003
SR-MMP : 0.008
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.36
t1/2 : 0.821
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