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Details of : Gamma-L-Glutamyl-Arginine
Canonical Smiles : C(CC(C(=O)O)NC(=O)CCC(C(=O)O)N)CN=C(N)N
Inchi Key : AKAHWGGIUSJNNM-BQBZGAKWSA-N
IUPAC : (2S)-2-amino-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
Pubchem ID : 20719180
Smiles : N=C(CCC(=O)NC(CCCNC(N)N)C(=O)O)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 303.15
Volume : 287.201
Density : 1.056
nHA : 10
nHD : 9
nRot : 12
nRing : 0
Max Ring : 0
nHet: 10
fChar : 0
nRig : 4
Flexibility : 3
Stereo Centers : 1
TPSA : 191.62
logS : -1.088
logP: -4.256
logD7.4 : -1.869
ABSORPTION
Caco-2 Permeability : -6.642
MDCK Permeability : 0.000714011
Pgp-inhibitor : 0.001
Pgp-substrate : 0.405
HIA : 0.951
F20% : 0.959
F30% : 0.931
DISTRIBUTION
PPB : 0.194867
VD : 0.83
BBB Penetration : 0.153
Fu : 0.922908
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.007
CYP 2C19 inhibitor : 0.034
CYP 2C19 substrate : 0.029
CYP 2C9 inhibitor : 0.141
CYP 2C9 substrate : 0.034
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.173
CYP 3A4 inhibitor : 0.001
CYP 3A4 substrate : 0.003
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MEDICINAL CHEMISTRY
QED : 0.129
SAscore : 3.268
Fsp : 0.636
MCE-18 : 6
NPscore : 0.264
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.022
H-HT : 0.334
DILI : 0.006
AMES Toxicity : 0.04
Rat Oral Acute Toxicity : 0.005
FDAMDD : 0.007
Skin Sensitization : 0.65
Carcinogencity : 0.045
Eye Corrosion : 0.003
Eye Irritation : 0.101
Respiratory Toxicity : 0.273
Bioconcentration Factor : -0.343
IGC50 : 2.19
LC50FM : 2.742
LC50DM : 3.061
NR-AR : 0.161
NR-AR-LBD: 0.007
NR-AhR : 0.003
NR-Aromatase : 0.002
NR-ER : 0.094
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.003
SR-ARE : 0.05
SR-ATAD5 : 0.004
SR-HSE : 0.002
SR-MMP : 0.002
SR-p53 : 0.021
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.442
t1/2 : 0.628
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