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 Evocarpine


Physiochemical Properties
Molecular Weight 339.523 nRot 11
Heavy Atom Molecular Weight 306.259 nRig 13
Exact Molecular Weight 339.256 nRing 2
Solubility: LogS -3.077 nHRing 1
Solubility: LogP 6.141 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 0
No. of Carbon atom 23 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 10
No. of Oxygen atom 1 No. of Arom Bond 11
nHA 2 APOL 62.3162
nHD 0 BPOL 35.6838
Medicinal Chemistry Properties
QED 0.354
Synth 2.372
Natural Product Likeliness 0.791
NR-PPAR-gamma 0.325
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.091
Pgp-sub 0.001
HIA 0.019
CACO-2 -4.748
Distribution
MDCK 0.0000162
BBB 0.888
PPB 0.984388
VDSS 2.04
Metabolism
FU 0.00613397
CYP1A2-inh 0.349
CYP1A2-sub 0.497
CYP2c19-inh 0.554
CYP2c19-sub 0.411
CYP2c9-inh 0.265
CYP2c9-sub 0.947
CYP2d6-inh 0.491
CYP2d6-sub 0.923
CYP3a4-inh 0.583
CYP3a4-sub 0.134
Excretion
CL 4.526
T12 0.462
Toxicity
hERG 0.383
Ames 0.68
ROA 0.125
SkinSen 0.961
Carcinogencity 0.173
EI 0.95
Respiratory 0.666
NR-Aromatase 0.151
Antiviral Prediction
Antiviral Yes
Prediction 0.803538
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.