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

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Chemoinformaics analysis of GYMNEMIC-ACID-III


Physiochemical Properties
Molecular Weight 925.075 nRot 10
Heavy Atom Molecular Weight 852.499 nRig 42
Exact Molecular Weight 924.472 nRing 7
Solubility: LogS -2.149 nHRing 2
Solubility: LogP 1.575 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 137 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 65 No. of Aromatic Carbocycles 0
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 2
No. of Carbon atom 47 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 18 No. of Arom Bond 0
nHA 17 APOL 140.935
nHD 10 BPOL 83.5149
Medicinal Chemistry Properties
QED 0.062
Synth 6.567
Natural Product Likeliness 2.74
NR-PPAR-gamma 0.947
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.012
Pgp-sub 0.321
HIA 0.96
CACO-2 -6.01
Distribution
MDCK 0.000127673
BBB 0.108
PPB 0.817984
VDSS 0.337
Metabolism
FU 0.116044
CYP1A2-inh 0
CYP1A2-sub 0.076
CYP2c19-inh 0
CYP2c19-sub 0.292
CYP2c9-inh 0
CYP2c9-sub 0.064
CYP2d6-inh 0.001
CYP2d6-sub 0.081
CYP3a4-inh 0.035
CYP3a4-sub 0.019
Excretion
CL 1.095
T12 0.097
Toxicity
hERG 0.005
Ames 0.034
ROA 0.65
SkinSen 0.002
Carcinogencity 0.015
EI 0.002
Respiratory 0.337
NR-Aromatase 0.873
Antiviral Prediction
Antiviral Yes
Prediction 0.857757
OSADHI

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