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

  • Home
  • About
  • Features
  • Search
    • Name
    • Therapeutics
    • Family
    • Phytochemicals
    • Natural Product Classes
  • Team
  • Contact

Chemoinformaics analysis of Piscidone


Physiochemical Properties
Molecular Weight 384.384 nRot 4
Heavy Atom Molecular Weight 364.224 nRig 19
Exact Molecular Weight 384.121 nRing 3
Solubility: LogS -3.615 nHRing 1
Solubility: LogP 3.939 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 54.0199
nHD 4 BPOL 24.4041
Medicinal Chemistry Properties
QED 0.399
Synth 3.043
Natural Product Likeliness 2.09
NR-PPAR-gamma 0.962
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.027
Pgp-sub 0.974
HIA 0.05
CACO-2 -5.009
Distribution
MDCK 0.00000749
BBB 0.003
PPB 0.913104
VDSS 0.654
Metabolism
FU 0.0885837
CYP1A2-inh 0.82
CYP1A2-sub 0.597
CYP2c19-inh 0.315
CYP2c19-sub 0.053
CYP2c9-inh 0.757
CYP2c9-sub 0.842
CYP2d6-inh 0.743
CYP2d6-sub 0.25
CYP3a4-inh 0.225
CYP3a4-sub 0.081
Excretion
CL 9.172
T12 0.872
Toxicity
hERG 0.018
Ames 0.081
ROA 0.228
SkinSen 0.929
Carcinogencity 0.049
EI 0.836
Respiratory 0.186
NR-Aromatase 0.83
Antiviral Prediction
Antiviral Yes
Prediction 0.924013
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

  • Molecular Property Diagnostic Suite (MPDS)
  • North East India Medicinal Plant Database (NEI-MPDB)
  • Aromatic–Aromatic Interactions Database (A2ID)
  • Cation Aromatic Database (CAD)

Useful Links

  • CSIR-NEIST
  • CSIR
  • More Links

© Copyrights CSIR-NEIST. All rights reserved.