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

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Chemoinformaics analysis of GYMNEMASIN-C


Physiochemical Properties
Molecular Weight 748.951 nRot 7
Heavy Atom Molecular Weight 684.439 nRig 35
Exact Molecular Weight 748.44 nRing 6
Solubility: LogS -3.741 nHRing 1
Solubility: LogP 3.08 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 117 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 53 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 64 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 11 APOL 120.769
nHD 7 BPOL 71.1492
Medicinal Chemistry Properties
QED 0.087
Synth 5.857
Natural Product Likeliness 3.048
NR-PPAR-gamma 0.956
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.013
Pgp-sub 0.017
HIA 0.846
CACO-2 -5.531
Distribution
MDCK 0.0000909
BBB 0.3
PPB 0.879415
VDSS 0.77
Metabolism
FU 0.0709575
CYP1A2-inh 0
CYP1A2-sub 0.123
CYP2c19-inh 0.002
CYP2c19-sub 0.793
CYP2c9-inh 0.005
CYP2c9-sub 0.126
CYP2d6-inh 0.002
CYP2d6-sub 0.117
CYP3a4-inh 0.096
CYP3a4-sub 0.047
Excretion
CL 1.25
T12 0.068
Toxicity
hERG 0.005
Ames 0.031
ROA 0.093
SkinSen 0.005
Carcinogencity 0.022
EI 0.004
Respiratory 0.758
NR-Aromatase 0.827
Antiviral Prediction
Antiviral Yes
Prediction 0.851487
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A database of all the medicinal plants having PAN India presence.
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