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 CIS-BETA-COPAENE


Physiochemical Properties
Molecular Weight 204.357 nRot 1
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 4
Solubility: LogS -5.219 nHRing 0
Solubility: LogP 4.416 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.559
Synth 5.151
Natural Product Likeliness 3.197
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -4.509
Distribution
MDCK 0.0000203
BBB 0.923
PPB 0.907382
VDSS 1.032
Metabolism
FU 0.050538
CYP1A2-inh 0.299
CYP1A2-sub 0.662
CYP2c19-inh 0.173
CYP2c19-sub 0.931
CYP2c9-inh 0.313
CYP2c9-sub 0.287
CYP2d6-inh 0.012
CYP2d6-sub 0.61
CYP3a4-inh 0.096
CYP3a4-sub 0.416
Excretion
CL 16.34
T12 0.058
Toxicity
hERG 0.02
Ames 0.025
ROA 0.567
SkinSen 0.03
Carcinogencity 0.056
EI 0.031
Respiratory 0.739
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.912264
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.