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Details of : Gamma-L-Glutamyl-S-(2-Carboxy-Beta-Methyl-Ethyl)-Cysteinyl-Glycine
Canonical Smiles : C1=CC=C(C(=C1)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)I
Inchi Key : QFYJAEOZTBVJQM-STQMWFEESA-N
IUPAC : (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2-iodophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Pubchem ID : 447108
Smiles : NC(CCC(=O)NC(CSCc1ccccc1I)C(=O)NCC(=O)O)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 523.03
Volume : 405.094
Density : 1.291
nHA : 9
nHD : 6
nRot : 14
nRing : 1
Max Ring : 6
nHet: 11
fChar : 0
nRig : 10
Flexibility : 1.4
Stereo Centers : 2
TPSA : 158.82
logS : -2.154
logP: -0.983
logD7.4 : -0.142
ABSORPTION
Caco-2 Permeability : -6.64
MDCK Permeability : 0.00000442909
Pgp-inhibitor : 0
Pgp-substrate : 0.031
HIA : 0.088
F20% : 0.002
F30% : 0.003
DISTRIBUTION
PPB : 0.389733
VD : 0.221
BBB Penetration : 0.065
Fu : 0.683079
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.016
CYP 2C19 inhibitor : 0.105
CYP 2C19 substrate : 0.041
CYP 2C9 inhibitor : 0.265
CYP 2C9 substrate : 0.656
CYP 2D6 inhibitor : 0.13
CYP 2D6 substrate : 0.172
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.009
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MEDICINAL CHEMISTRY
QED : 0.246
SAscore : 3.254
Fsp : 0.412
MCE-18 : 22
NPscore : -0.077
Lipinski Rule : Rejected
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.038
H-HT : 0.055
DILI : 0.012
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.021
FDAMDD : 0.004
Skin Sensitization : 0.233
Carcinogencity : 0.13
Eye Corrosion : 0.003
Eye Irritation : 0.021
Respiratory Toxicity : 0.028
Bioconcentration Factor : 0.124
IGC50 : 2.632
LC50FM : 3.34
LC50DM : 3.702
NR-AR : 0.83
NR-AR-LBD: 0.051
NR-AhR : 0.033
NR-Aromatase : 0.01
NR-ER : 0.39
NR-ER-LBD : 0.625
NR-PPAR-gamma : 0.397
SR-ARE : 0.17
SR-ATAD5 : 0.005
SR-HSE : 0.006
SR-MMP : 0.016
SR-p53 : 0.018
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 2.255
t1/2 : 0.926
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