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

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Chemoinformaics analysis of Glycine-Max-Lectin


Physiochemical Properties
Molecular Weight 1784.98 nRot 56
Heavy Atom Molecular Weight 1658.98 nRig 36
Exact Molecular Weight 1783.89 nRing 3
Solubility: LogS -1.661 nHRing 1
Solubility: LogP -2.02 No. of Aliphatic Rings 1
Acid Count 4 No. of Aromatic Rings 2
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 251 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 126 No. of Aromatic Carbocycles 2
nHetero 45 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 125 No. of Saturated Hetero Cycles 1
No. of Carbon atom 81 No. of Saturated Rings 1
No. of Nitrogen atom 17 No. of Arom Atom 12
No. of Oxygen atom 28 No. of Arom Bond 12
nHA 26 APOL 259.775
nHD 25 BPOL 150.443
Medicinal Chemistry Properties
QED 0.027
Synth 7.429
Natural Product Likeliness 0.119
NR-PPAR-gamma 0.351
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.453
HIA 1
CACO-2 -8.977
Distribution
MDCK 0.000206544
BBB 0.001
PPB 0.175476
VDSS 0.314
Metabolism
FU 0.288342
CYP1A2-inh 0
CYP1A2-sub 0
CYP2c19-inh 0.003
CYP2c19-sub 0.007
CYP2c9-inh 0.003
CYP2c9-sub 0.799
CYP2d6-inh 0
CYP2d6-sub 0.006
CYP3a4-inh 0.002
CYP3a4-sub 0
Excretion
CL -0.319
T12 0.914
Toxicity
hERG 0
Ames 0.001
ROA 0.747
SkinSen 0.001
Carcinogencity 0.001
EI 0
Respiratory 0
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.888605
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