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 Syringalide B


Physiochemical Properties
Molecular Weight 476.478 nRot 9
Heavy Atom Molecular Weight 448.254 nRig 20
Exact Molecular Weight 476.168 nRing 3
Solubility: LogS -2.523 nHRing 1
Solubility: LogP 1.833 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 66.7702
nHD 5 BPOL 35.9018
Medicinal Chemistry Properties
QED 0.258
Synth 3.788
Natural Product Likeliness 1.775
NR-PPAR-gamma 0.406
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.958
HIA 0.871
CACO-2 -6.104
Distribution
MDCK 0.0000152
BBB 0.12
PPB 0.953086
VDSS 0.472
Metabolism
FU 0.0403887
CYP1A2-inh 0.161
CYP1A2-sub 0.068
CYP2c19-inh 0.171
CYP2c19-sub 0.135
CYP2c9-inh 0.443
CYP2c9-sub 0.744
CYP2d6-inh 0.283
CYP2d6-sub 0.316
CYP3a4-inh 0.194
CYP3a4-sub 0.214
Excretion
CL 9.192
T12 0.905
Toxicity
hERG 0.466
Ames 0.491
ROA 0.061
SkinSen 0.952
Carcinogencity 0.043
EI 0.026
Respiratory 0.046
NR-Aromatase 0.807
Antiviral Prediction
Antiviral Yes
Prediction 0.841543
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.