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

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Chemoinformaics analysis of EQUISETUMPYRONE


Physiochemical Properties
Molecular Weight 424.358 nRot 5
Heavy Atom Molecular Weight 404.198 nRig 20
Exact Molecular Weight 424.101 nRing 3
Solubility: LogS -2.332 nHRing 2
Solubility: LogP -0.401 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 53.8879
nHD 7 BPOL 26.1401
Medicinal Chemistry Properties
QED 0.295
Synth 4.218
Natural Product Likeliness 1.857
NR-PPAR-gamma 0.392
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.97
HIA 0.839
CACO-2 -6.262
Distribution
MDCK 0.0000107
BBB 0.356
PPB 0.87201
VDSS 0.667
Metabolism
FU 0.15294
CYP1A2-inh 0.054
CYP1A2-sub 0.03
CYP2c19-inh 0.01
CYP2c19-sub 0.053
CYP2c9-inh 0.002
CYP2c9-sub 0.304
CYP2d6-inh 0.002
CYP2d6-sub 0.222
CYP3a4-inh 0.015
CYP3a4-sub 0.012
Excretion
CL 5.301
T12 0.839
Toxicity
hERG 0.041
Ames 0.353
ROA 0.269
SkinSen 0.322
Carcinogencity 0.49
EI 0.007
Respiratory 0.034
NR-Aromatase 0.854
Antiviral Prediction
Antiviral Yes
Prediction 0.774783
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A database of all the medicinal plants having PAN India presence.
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