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 Scutegalin B


Physiochemical Properties
Molecular Weight 508.608 nRot 6
Heavy Atom Molecular Weight 468.288 nRig 25
Exact Molecular Weight 508.267 nRing 6
Solubility: LogS -4.099 nHRing 4
Solubility: LogP 2.162 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 76 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 36 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 40 No. of Saturated Hetero Cycles 4
No. of Carbon atom 27 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 78.9797
nHD 2 BPOL 50.5443
Medicinal Chemistry Properties
QED 0.316
Synth 6.949
Natural Product Likeliness 3.509
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.941
Pgp-sub 0.992
HIA 0.004
CACO-2 -5.098
Distribution
MDCK 0.000059
BBB 0.025
PPB 0.775837
VDSS 1.292
Metabolism
FU 0.101117
CYP1A2-inh 0.015
CYP1A2-sub 0.575
CYP2c19-inh 0.05
CYP2c19-sub 0.706
CYP2c9-inh 0.146
CYP2c9-sub 0.033
CYP2d6-inh 0.008
CYP2d6-sub 0.061
CYP3a4-inh 0.681
CYP3a4-sub 0.385
Excretion
CL 2.528
T12 0.751
Toxicity
hERG 0.151
Ames 0.573
ROA 0.027
SkinSen 0.933
Carcinogencity 0.08
EI 0.144
Respiratory 0.18
NR-Aromatase 0.509
Antiviral Prediction
Antiviral Yes
Prediction 0.788775
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.