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

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Chemoinformaics analysis of GYMNEMASIDE-IV


Physiochemical Properties
Molecular Weight 915.124 nRot 13
Heavy Atom Molecular Weight 836.5 nRig 40
Exact Molecular Weight 914.524 nRing 7
Solubility: LogS -2.788 nHRing 3
Solubility: LogP 1.727 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 142 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 64 No. of Aromatic Carbocycles 0
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 78 No. of Saturated Hetero Cycles 3
No. of Carbon atom 47 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 17 No. of Arom Bond 0
nHA 17 APOL 144.134
nHD 10 BPOL 89.5341
Medicinal Chemistry Properties
QED 0.07
Synth 6.424
Natural Product Likeliness 2.316
NR-PPAR-gamma 0.842
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.99
Pgp-sub 0.01
HIA 0.996
CACO-2 -5.552
Distribution
MDCK 0.00010283
BBB 0.093
PPB 0.7296
VDSS 0.292
Metabolism
FU 0.106949
CYP1A2-inh 0
CYP1A2-sub 0.078
CYP2c19-inh 0
CYP2c19-sub 0.106
CYP2c9-inh 0
CYP2c9-sub 0.057
CYP2d6-inh 0
CYP2d6-sub 0.085
CYP3a4-inh 0.038
CYP3a4-sub 0.01
Excretion
CL 0.759
T12 0.021
Toxicity
hERG 0.036
Ames 0.104
ROA 0.075
SkinSen 0.009
Carcinogencity 0.007
EI 0.002
Respiratory 0.355
NR-Aromatase 0.785
Antiviral Prediction
Antiviral Yes
Prediction 0.846371
OSADHI

A database of all the medicinal plants having PAN India presence.
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