OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of GLUTAMYL-ALANINE


Physiochemical Properties
Molecular Weight 218.209 nRot 6
Heavy Atom Molecular Weight 204.097 nRig 3
Exact Molecular Weight 218.09 nRing 0
Solubility: LogS -0.738 nHRing 0
Solubility: LogP -3.003 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 28.9051
nHD 4 BPOL 16.6489
Medicinal Chemistry Properties
QED 0.441
Synth 2.648
Natural Product Likeliness 0.519
NR-PPAR-gamma 0.03
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.122
HIA 0.064
CACO-2 -6.323
Distribution
MDCK 0.00484029
BBB 0.472
PPB 0.0858754
VDSS 0.275
Metabolism
FU 0.828331
CYP1A2-inh 0.001
CYP1A2-sub 0.018
CYP2c19-inh 0.041
CYP2c19-sub 0.037
CYP2c9-inh 0.057
CYP2c9-sub 0.56
CYP2d6-inh 0.02
CYP2d6-sub 0.131
CYP3a4-inh 0.01
CYP3a4-sub 0.005
Excretion
CL 2.731
T12 0.842
Toxicity
hERG 0.009
Ames 0.015
ROA 0.003
SkinSen 0.115
Carcinogencity 0.012
EI 0.069
Respiratory 0.042
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.90009
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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