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Details of : Y-L-Glutamyl-Alpha-Amino-B-(2-Methylene-Cyclopropyl)-Propionic-Acid
Canonical Smiles : N[C@@H](CCC(=O)O)C(=O)NC(CC1C(C1)=C)C(=O)O
Inchi Key : DACHYQPUAMVUKB-MGURRDGZSA-N
IUPAC : (4S)-4-amino-5-((1-carboxy-2-(2-methylenecyclopropyl)ethyl)amino)-5-oxopentanoic acid
Pubchem ID :
Smiles : C=C1CC1CC(NC(=O)C(N)CCC(=O)O)C(=O)O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 270.12
Volume : 262.951
Density : 1.027
nHA : 7
nHD : 5
nRot : 9
nRing : 1
Max Ring : 3
nHet: 7
fChar : 0
nRig : 7
Flexibility : 1.286
Stereo Centers : 3
TPSA : 129.72
logS : -1.063
logP: -2.173
logD7.4 : -1.054
ABSORPTION
Caco-2 Permeability : -6.285
MDCK Permeability : 0.00255494
Pgp-inhibitor : 0
Pgp-substrate : 0.016
HIA : 0.061
F20% : 0.025
F30% : 0.005
DISTRIBUTION
PPB : 0.276958
VD : 0.247
BBB Penetration : 0.268
Fu : 0.739964
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.016
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.037
CYP 2C9 inhibitor : 0.104
CYP 2C9 substrate : 0.634
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.146
CYP 3A4 inhibitor : 0.012
CYP 3A4 substrate : 0.009
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MEDICINAL CHEMISTRY
QED : 0.449
SAscore : 3.444
Fsp : 0.583
MCE-18 : 22.105
NPscore : 1.439
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 : 0.01
H-HT : 0.107
DILI : 0.028
AMES Toxicity : 0.016
Rat Oral Acute Toxicity : 0.058
FDAMDD : 0.145
Skin Sensitization : 0.049
Carcinogencity : 0.43
Eye Corrosion : 0.003
Eye Irritation : 0.02
Respiratory Toxicity : 0.132
Bioconcentration Factor : 0.051
IGC50 : 2.753
LC50FM : 3.467
LC50DM : 3.471
NR-AR : 0.699
NR-AR-LBD: 0.023
NR-AhR : 0.01
NR-Aromatase : 0.004
NR-ER : 0.275
NR-ER-LBD : 0.444
NR-PPAR-gamma : 0.065
SR-ARE : 0.047
SR-ATAD5 : 0.006
SR-HSE : 0.005
SR-MMP : 0.014
SR-p53 : 0.01
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 : 2.661
t1/2 : 0.85
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