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

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Chemoinformaics analysis of HELIPYRONE


Physiochemical Properties
Molecular Weight 320.341 nRot 4
Heavy Atom Molecular Weight 300.181 nRig 14
Exact Molecular Weight 320.126 nRing 2
Solubility: LogS -2.383 nHRing 2
Solubility: LogP 2.278 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 46.5379
nHD 2 BPOL 25.2721
Medicinal Chemistry Properties
QED 0.896
Synth 3.092
Natural Product Likeliness 0.804
NR-PPAR-gamma 0.927
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.074
Pgp-sub 0.576
HIA 0.032
CACO-2 -4.755
Distribution
MDCK 0.0000255
BBB 0.015
PPB 0.979345
VDSS 0.322
Metabolism
FU 0.015961
CYP1A2-inh 0.633
CYP1A2-sub 0.966
CYP2c19-inh 0.24
CYP2c19-sub 0.372
CYP2c9-inh 0.754
CYP2c9-sub 0.901
CYP2d6-inh 0.147
CYP2d6-sub 0.299
CYP3a4-inh 0.256
CYP3a4-sub 0.183
Excretion
CL 1.284
T12 0.557
Toxicity
hERG 0.002
Ames 0.018
ROA 0.126
SkinSen 0.684
Carcinogencity 0.133
EI 0.018
Respiratory 0.064
NR-Aromatase 0.836
Antiviral Prediction
Antiviral Yes
Prediction 0.798763
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A database of all the medicinal plants having PAN India presence.
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