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

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Chemoinformaics analysis of GYMNEMIC-ACID-C


Physiochemical Properties
Molecular Weight 806.987 nRot 8
Heavy Atom Molecular Weight 740.459 nRig 36
Exact Molecular Weight 806.445 nRing 6
Solubility: LogS -3.778 nHRing 1
Solubility: LogP 2.994 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 123 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 57 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 1
No. of Carbon atom 43 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 127.046
nHD 7 BPOL 75.7597
Medicinal Chemistry Properties
QED 0.081
Synth 6.001
Natural Product Likeliness 3.14
NR-PPAR-gamma 0.948
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.122
Pgp-sub 0.135
HIA 0.969
CACO-2 -5.541
Distribution
MDCK 0.0000711
BBB 0.164
PPB 0.836769
VDSS 0.557
Metabolism
FU 0.0990259
CYP1A2-inh 0
CYP1A2-sub 0.088
CYP2c19-inh 0.001
CYP2c19-sub 0.67
CYP2c9-inh 0.003
CYP2c9-sub 0.104
CYP2d6-inh 0.002
CYP2d6-sub 0.092
CYP3a4-inh 0.081
CYP3a4-sub 0.046
Excretion
CL 1.08
T12 0.062
Toxicity
hERG 0.002
Ames 0.032
ROA 0.119
SkinSen 0.003
Carcinogencity 0.022
EI 0.003
Respiratory 0.524
NR-Aromatase 0.855
Antiviral Prediction
Antiviral Yes
Prediction 0.848176
OSADHI

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