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

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Chemoinformaics analysis of GYMNEMIC-ACID-D


Physiochemical Properties
Molecular Weight 794.976 nRot 8
Heavy Atom Molecular Weight 728.448 nRig 35
Exact Molecular Weight 794.445 nRing 6
Solubility: LogS -3.901 nHRing 1
Solubility: LogP 3.051 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 122 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 56 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 42 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 125.376
nHD 7 BPOL 75.7597
Medicinal Chemistry Properties
QED 0.107
Synth 5.911
Natural Product Likeliness 2.993
NR-PPAR-gamma 0.943
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.056
Pgp-sub 0.061
HIA 0.934
CACO-2 -5.562
Distribution
MDCK 0.000108528
BBB 0.166
PPB 0.819743
VDSS 0.605
Metabolism
FU 0.176248
CYP1A2-inh 0
CYP1A2-sub 0.075
CYP2c19-inh 0
CYP2c19-sub 0.688
CYP2c9-inh 0.001
CYP2c9-sub 0.088
CYP2d6-inh 0.001
CYP2d6-sub 0.097
CYP3a4-inh 0.047
CYP3a4-sub 0.05
Excretion
CL 1.159
T12 0.058
Toxicity
hERG 0.002
Ames 0.029
ROA 0.188
SkinSen 0.002
Carcinogencity 0.029
EI 0.003
Respiratory 0.418
NR-Aromatase 0.838
Antiviral Prediction
Antiviral Yes
Prediction 0.848176
OSADHI

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