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

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Chemoinformaics analysis of LYCIUMIN-A


Physiochemical Properties
Molecular Weight 873.921 nRot 10
Heavy Atom Molecular Weight 822.513 nRig 48
Exact Molecular Weight 873.366 nRing 6
Solubility: LogS -3.059 nHRing 4
Solubility: LogP -0.254 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 114 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 63 No. of Aromatic Carbocycles 2
nHetero 21 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 51 No. of Saturated Hetero Cycles 2
No. of Carbon atom 42 No. of Saturated Rings 2
No. of Nitrogen atom 9 No. of Arom Atom 15
No. of Oxygen atom 12 No. of Arom Bond 16
nHA 12 APOL 123.67
nHD 10 BPOL 66.3856
Medicinal Chemistry Properties
QED 0.084
Synth 6.647
Natural Product Likeliness 0.574
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.06
HIA 0.998
CACO-2 -7.228
Distribution
MDCK 0.0000015
BBB 0.039
PPB 0.720701
VDSS 0.419
Metabolism
FU 0.374116
CYP1A2-inh 0
CYP1A2-sub 0.007
CYP2c19-inh 0.038
CYP2c19-sub 0.032
CYP2c9-inh 0.239
CYP2c9-sub 0.949
CYP2d6-inh 0.001
CYP2d6-sub 0.092
CYP3a4-inh 0.011
CYP3a4-sub 0.002
Excretion
CL 1.127
T12 0.803
Toxicity
hERG 0.012
Ames 0.004
ROA 0.571
SkinSen 0.024
Carcinogencity 0.021
EI 0.003
Respiratory 0.08
NR-Aromatase 0.001
Antiviral Prediction
Antiviral Yes
Prediction 0.849289
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A database of all the medicinal plants having PAN India presence.
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