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

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Chemoinformaics analysis of LYCIUMIN-B


Physiochemical Properties
Molecular Weight 896.959 nRot 10
Heavy Atom Molecular Weight 844.543 nRig 52
Exact Molecular Weight 896.382 nRing 7
Solubility: LogS -3.27 nHRing 5
Solubility: LogP 0.326 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 117 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 65 No. of Aromatic Carbocycles 2
nHetero 21 No. of Aromatic Hetero Cycles 2
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 2
No. of Carbon atom 44 No. of Saturated Rings 2
No. of Nitrogen atom 10 No. of Arom Atom 18
No. of Oxygen atom 11 No. of Arom Bond 20
nHA 11 APOL 127.975
nHD 10 BPOL 67.9588
Medicinal Chemistry Properties
QED 0.08
Synth 6.706
Natural Product Likeliness 0.503
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.06
HIA 0.999
CACO-2 -6.815
Distribution
MDCK 0.00000179
BBB 0.046
PPB 0.777545
VDSS 0.391
Metabolism
FU 0.324101
CYP1A2-inh 0
CYP1A2-sub 0.012
CYP2c19-inh 0.059
CYP2c19-sub 0.032
CYP2c9-inh 0.328
CYP2c9-sub 0.948
CYP2d6-inh 0.002
CYP2d6-sub 0.106
CYP3a4-inh 0.02
CYP3a4-sub 0.003
Excretion
CL 1.47
T12 0.784
Toxicity
hERG 0.018
Ames 0.003
ROA 0.885
SkinSen 0.026
Carcinogencity 0.019
EI 0.003
Respiratory 0.103
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.853276
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A database of all the medicinal plants having PAN India presence.
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