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 Terflavin A


Physiochemical Properties
Molecular Weight 1086.74 nRot 6
Heavy Atom Molecular Weight 1056.5 nRig 63
Exact Molecular Weight 1086.08 nRing 10
Solubility: LogS -6.667 nHRing 4
Solubility: LogP 1.032 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 8
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 108 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 78 No. of Aromatic Carbocycles 6
nHetero 30 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 1
No. of Carbon atom 48 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 40
No. of Oxygen atom 30 No. of Arom Bond 43
nHA 30 APOL 124.224
nHD 17 BPOL 47.4562
Medicinal Chemistry Properties
QED 0.02
Synth 6.612
Natural Product Likeliness 1.098
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.05
Pgp-sub 0.016
HIA 1
CACO-2 -6.787
Distribution
MDCK 0.00000327
BBB 0
PPB 0.781021
VDSS 0.335
Metabolism
FU 1.02334
CYP1A2-inh 0.004
CYP1A2-sub 0.011
CYP2c19-inh 0.005
CYP2c19-sub 0.015
CYP2c9-inh 0.324
CYP2c9-sub 0.012
CYP2d6-inh 0
CYP2d6-sub 0.04
CYP3a4-inh 0.003
CYP3a4-sub 0
Excretion
CL 1.047
T12 0.951
Toxicity
hERG 0.006
Ames 0.057
ROA 0
SkinSen 0.939
Carcinogencity 0.002
EI 0.91
Respiratory 0
NR-Aromatase 0.274
Antiviral Prediction
Antiviral Yes
Prediction 0.69536
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.