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 Evodol


Physiochemical Properties
Molecular Weight 484.501 nRot 1
Heavy Atom Molecular Weight 456.277 nRig 36
Exact Molecular Weight 484.173 nRing 7
Solubility: LogS -5.048 nHRing 5
Solubility: LogP 2.089 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 63 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 4
No. of Carbon atom 26 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 9 No. of Arom Bond 5
nHA 9 APOL 69.3082
nHD 1 BPOL 39.3738
Medicinal Chemistry Properties
QED 0.336
Synth 6.104
Natural Product Likeliness 3.293
NR-PPAR-gamma 0.709
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0
HIA 0.012
CACO-2 -5.343
Distribution
MDCK 0.0000215
BBB 0.409
PPB 0.778675
VDSS 0.906
Metabolism
FU 0.223876
CYP1A2-inh 0.014
CYP1A2-sub 0.359
CYP2c19-inh 0.121
CYP2c19-sub 0.534
CYP2c9-inh 0.138
CYP2c9-sub 0.01
CYP2d6-inh 0.009
CYP2d6-sub 0.104
CYP3a4-inh 0.702
CYP3a4-sub 0.396
Excretion
CL 7.725
T12 0.423
Toxicity
hERG 0.011
Ames 0.265
ROA 0.951
SkinSen 0.178
Carcinogencity 0.322
EI 0.467
Respiratory 0.938
NR-Aromatase 0.459
Antiviral Prediction
Antiviral Yes
Prediction 0.834616
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.