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

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Chemoinformaics analysis of gamma-Ponalactone


Physiochemical Properties
Molecular Weight 346.379 nRot 1
Heavy Atom Molecular Weight 324.203 nRig 23
Exact Molecular Weight 346.142 nRing 5
Solubility: LogS -3.866 nHRing 3
Solubility: LogP 1.755 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 47 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 51.2114
nHD 1 BPOL 29.0146
Medicinal Chemistry Properties
QED 0.566
Synth 5.252
Natural Product Likeliness 3.462
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.997
Pgp-sub 0.011
HIA 0.015
CACO-2 -5.055
Distribution
MDCK 0.0000259
BBB 0.802
PPB 0.6859
VDSS 1.707
Metabolism
FU 0.263
CYP1A2-inh 0.039
CYP1A2-sub 0.247
CYP2c19-inh 0.071
CYP2c19-sub 0.662
CYP2c9-inh 0.154
CYP2c9-sub 0.036
CYP2d6-inh 0.007
CYP2d6-sub 0.156
CYP3a4-inh 0.355
CYP3a4-sub 0.44
Excretion
CL 13.615
T12 0.09
Toxicity
hERG 0.118
Ames 0.15
ROA 0.944
SkinSen 0.494
Carcinogencity 0.855
EI 0.009
Respiratory 0.963
NR-Aromatase 0.893
Antiviral Prediction
Antiviral Yes
Prediction 0.565774
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A database of all the medicinal plants having PAN India presence.
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