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

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Chemoinformaics analysis of GYMNEMIC-ACID-W


Physiochemical Properties
Molecular Weight 847.052 nRot 9
Heavy Atom Molecular Weight 776.492 nRig 37
Exact Molecular Weight 846.477 nRing 6
Solubility: LogS -3.925 nHRing 1
Solubility: LogP 3.532 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 130 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 60 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 70 No. of Saturated Hetero Cycles 1
No. of Carbon atom 46 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 13 APOL 134.724
nHD 7 BPOL 79.7725
Medicinal Chemistry Properties
QED 0.075
Synth 6.16
Natural Product Likeliness 2.966
NR-PPAR-gamma 0.949
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.386
Pgp-sub 0.338
HIA 0.931
CACO-2 -5.474
Distribution
MDCK 0.0000317
BBB 0.231
PPB 0.858242
VDSS 0.768
Metabolism
FU 0.0474732
CYP1A2-inh 0
CYP1A2-sub 0.132
CYP2c19-inh 0.002
CYP2c19-sub 0.792
CYP2c9-inh 0.014
CYP2c9-sub 0.104
CYP2d6-inh 0.004
CYP2d6-sub 0.088
CYP3a4-inh 0.158
CYP3a4-sub 0.071
Excretion
CL 1.176
T12 0.057
Toxicity
hERG 0.004
Ames 0.028
ROA 0.077
SkinSen 0.004
Carcinogencity 0.015
EI 0.004
Respiratory 0.688
NR-Aromatase 0.782
Antiviral Prediction
Antiviral Yes
Prediction 0.723758
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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