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Details of : Gamma-L-Glutamyl-(+)-S-Allyl-L-Cysteine-Sulphoxide
Canonical Smiles : C=CCSCC(C(=O)O)NC(=O)CCC(C(=O)O)N
Inchi Key : FUTHBNRZCFKVQZ-YUMQZZPRSA-N
IUPAC : (2S)-2-amino-5-[[(1R)-1-carboxy-2-prop-2-enylsulfanylethyl]amino]-5-oxopentanoic acid
Pubchem ID : 11346811
Smiles : C=CCSCC(NC(=O)CCC(N)C(=O)O)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 290.09
Volume : 272.72
Density : 1.064
nHA : 7
nHD : 5
nRot : 11
nRing : 0
Max Ring : 0
nHet: 8
fChar : 0
nRig : 4
Flexibility : 2.75
Stereo Centers : 2
TPSA : 129.72
logS : -1.757
logP: -2.625
logD7.4 : -0.397
ABSORPTION
Caco-2 Permeability : -6.302
MDCK Permeability : 0.00000357695
Pgp-inhibitor : 0
Pgp-substrate : 0.026
HIA : 0.022
F20% : 0.005
F30% : 0.002
DISTRIBUTION
PPB : 0.271266
VD : 0.329
BBB Penetration : 0.241
Fu : 0.602239
METABOLISM
CYP 1A2 inhibitor : 0.002
CYP 1A2 substrate : 0.023
CYP 2C19 inhibitor : 0.04
CYP 2C19 substrate : 0.038
CYP 2C9 inhibitor : 0.205
CYP 2C9 substrate : 0.553
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.147
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.005
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MEDICINAL CHEMISTRY
QED : 0.32
SAscore : 3.252
Fsp : 0.545
MCE-18 : 5
NPscore : 0.571
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.011
H-HT : 0.033
DILI : 0.009
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.019
FDAMDD : 0.004
Skin Sensitization : 0.119
Carcinogencity : 0.053
Eye Corrosion : 0.003
Eye Irritation : 0.051
Respiratory Toxicity : 0.148
Bioconcentration Factor : 0.067
IGC50 : 2.556
LC50FM : 3.808
LC50DM : 3.538
NR-AR : 0.863
NR-AR-LBD: 0.112
NR-AhR : 0.007
NR-Aromatase : 0.009
NR-ER : 0.556
NR-ER-LBD : 0.446
NR-PPAR-gamma : 0.117
SR-ARE : 0.129
SR-ATAD5 : 0.005
SR-HSE : 0.007
SR-MMP : 0.009
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 : 2
EXCRETION
CL : 2.772
t1/2 : 0.833
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