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

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Chemoinformaics analysis of GYMNEMIC-ACID-II


Physiochemical Properties
Molecular Weight 764.95 nRot 7
Heavy Atom Molecular Weight 700.438 nRig 35
Exact Molecular Weight 764.435 nRing 6
Solubility: LogS -3.68 nHRing 1
Solubility: LogP 2.632 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 118 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 13 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 13 No. of Arom Bond 0
nHA 12 APOL 121.571
nHD 8 BPOL 71.1492
Medicinal Chemistry Properties
QED 0.081
Synth 5.938
Natural Product Likeliness 3.174
NR-PPAR-gamma 0.936
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.009
Pgp-sub 0.048
HIA 0.938
CACO-2 -5.648
Distribution
MDCK 0.0000892
BBB 0.202
PPB 0.861732
VDSS 0.647
Metabolism
FU 0.0836446
CYP1A2-inh 0
CYP1A2-sub 0.099
CYP2c19-inh 0.001
CYP2c19-sub 0.719
CYP2c9-inh 0.002
CYP2c9-sub 0.106
CYP2d6-inh 0.001
CYP2d6-sub 0.108
CYP3a4-inh 0.056
CYP3a4-sub 0.04
Excretion
CL 1.173
T12 0.075
Toxicity
hERG 0.007
Ames 0.03
ROA 0.101
SkinSen 0.004
Carcinogencity 0.017
EI 0.004
Respiratory 0.668
NR-Aromatase 0.888
Antiviral Prediction
Antiviral Yes
Prediction 0.851487
OSADHI

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