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Details of : Gamma-L-Glutamyl-Lathyrine
Canonical Smiles : C1=CN=C(N=C1CC(C(=O)O)N)N
Inchi Key : LIRGSTWGMWYHBN-YFKPBYRVSA-N
IUPAC : (2S)-2-amino-3-(2-aminopyrimidin-4-yl)propanoic acid
Pubchem ID : 166766
Smiles : N=c1nc(CC(N)C(=O)O)cc[nH]1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 182.08
Volume : 172.094
Density : 1.058
nHA : 6
nHD : 5
nRot : 3
nRing : 1
Max Ring : 6
nHet: 6
fChar : 0
nRig : 8
Flexibility : 0.375
Stereo Centers : 1
TPSA : 115.85
logS : -1.761
logP: -4.033
logD7.4 : -1.608
ABSORPTION
Caco-2 Permeability : -6.314
MDCK Permeability : 0.00367989
Pgp-inhibitor : 0
Pgp-substrate : 0.646
HIA : 0.021
F20% : 0.002
F30% : 0.001
DISTRIBUTION
PPB : 0.119307
VD : 0.518
BBB Penetration : 0.942
Fu : 0.85516
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.064
CYP 2C19 inhibitor : 0.042
CYP 2C19 substrate : 0.045
CYP 2C9 inhibitor : 0.011
CYP 2C9 substrate : 0.024
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.177
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.023
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MEDICINAL CHEMISTRY
QED : 0.472
SAscore : 3.717
Fsp : 0.286
MCE-18 : 14
NPscore : 0.201
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.071
H-HT : 0.965
DILI : 0.036
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.157
FDAMDD : 0.032
Skin Sensitization : 0.797
Carcinogencity : 0.653
Eye Corrosion : 0.003
Eye Irritation : 0.099
Respiratory Toxicity : 0.6
Bioconcentration Factor : -0.237
IGC50 : 2.408
LC50FM : 2.93
LC50DM : 3.577
NR-AR : 0.009
NR-AR-LBD: 0.003
NR-AhR : 0.007
NR-Aromatase : 0.004
NR-ER : 0.062
NR-ER-LBD : 0.005
NR-PPAR-gamma : 0.004
SR-ARE : 0.017
SR-ATAD5 : 0.011
SR-HSE : 0.003
SR-MMP : 0.006
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.396
t1/2 : 0.823
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