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

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Chemoinformaics analysis of Pierardine


Physiochemical Properties
Molecular Weight 219.284 nRot 4
Heavy Atom Molecular Weight 202.148 nRig 11
Exact Molecular Weight 219.126 nRing 2
Solubility: LogS -2.118 nHRing 1
Solubility: LogP 2.177 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 3 APOL 35.7495
nHD 0 BPOL 21.3685
Medicinal Chemistry Properties
QED 0.727
Synth 2.698
Natural Product Likeliness 0.352
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.036
Pgp-sub 0.025
HIA 0.006
CACO-2 -4.569
Distribution
MDCK 0.0000441
BBB 0.928
PPB 0.226426
VDSS 3.403
Metabolism
FU 0.72924
CYP1A2-inh 0.157
CYP1A2-sub 0.913
CYP2c19-inh 0.026
CYP2c19-sub 0.963
CYP2c9-inh 0.01
CYP2c9-sub 0.614
CYP2d6-inh 0.731
CYP2d6-sub 0.916
CYP3a4-inh 0.021
CYP3a4-sub 0.564
Excretion
CL 11.56
T12 0.131
Toxicity
hERG 0.17
Ames 0.548
ROA 0.869
SkinSen 0.634
Carcinogencity 0.214
EI 0.074
Respiratory 0.928
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.6205
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A database of all the medicinal plants having PAN India presence.
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