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Details of : Gamma-L-Glutamyl-L-Beta-Phenyl-Beta-Alanine
Canonical Smiles : C1=CC=C(C=C1)C(CC(=O)O)NC(=O)CCC(C(=O)O)N
Inchi Key : IDPGQVFKQDLMJA-UHFFFAOYSA-N
IUPAC : 2-amino-5-[(2-carboxy-1-phenylethyl)amino]-5-oxopentanoic acid
Pubchem ID : 131752386
Smiles : NC(CCC(=O)NC(CC(=O)O)c1ccccc1)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 294.12
Volume : 292.27
Density : 1.006
nHA : 7
nHD : 5
nRot : 9
nRing : 1
Max Ring : 6
nHet: 7
fChar : 0
nRig : 9
Flexibility : 1
Stereo Centers : 2
TPSA : 129.72
logS : -1.741
logP: -2.59
logD7.4 : -0.446
ABSORPTION
Caco-2 Permeability : -6.187
MDCK Permeability : 0.0015112
Pgp-inhibitor : 0
Pgp-substrate : 0.01
HIA : 0.331
F20% : 0.002
F30% : 0.002
DISTRIBUTION
PPB : 0.183288
VD : 0.259
BBB Penetration : 0.176
Fu : 0.692056
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.018
CYP 2C19 inhibitor : 0.045
CYP 2C19 substrate : 0.044
CYP 2C9 inhibitor : 0.068
CYP 2C9 substrate : 0.817
CYP 2D6 inhibitor : 0.075
CYP 2D6 substrate : 0.15
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.024
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MEDICINAL CHEMISTRY
QED : 0.552
SAscore : 2.653
Fsp : 0.357
MCE-18 : 18
NPscore : 0.147
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 : 0.024
H-HT : 0.078
DILI : 0.022
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.028
FDAMDD : 0.02
Skin Sensitization : 0.174
Carcinogencity : 0.054
Eye Corrosion : 0.003
Eye Irritation : 0.027
Respiratory Toxicity : 0.035
Bioconcentration Factor : 0.046
IGC50 : 2.5
LC50FM : 3.14
LC50DM : 3.438
NR-AR : 0.563
NR-AR-LBD: 0.085
NR-AhR : 0.017
NR-Aromatase : 0.005
NR-ER : 0.11
NR-ER-LBD : 0.206
NR-PPAR-gamma : 0.066
SR-ARE : 0.061
SR-ATAD5 : 0.006
SR-HSE : 0.007
SR-MMP : 0.012
SR-p53 : 0.011
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 : 4.837
t1/2 : 0.659
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