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 CANNABICITRAN


Physiochemical Properties
Molecular Weight 314.469 nRot 4
Heavy Atom Molecular Weight 284.229 nRig 18
Exact Molecular Weight 314.225 nRing 4
Solubility: LogS -3.585 nHRing 2
Solubility: LogP 7.315 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 56.6778
nHD 0 BPOL 33.5682
Medicinal Chemistry Properties
QED 0.671
Synth 4.541
Natural Product Likeliness 1.941
NR-PPAR-gamma 0.032
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.99
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.835
Distribution
MDCK 0.0000124
BBB 0.42
PPB 0.995867
VDSS 4.487
Metabolism
FU 0.0185982
CYP1A2-inh 0.12
CYP1A2-sub 0.888
CYP2c19-inh 0.423
CYP2c19-sub 0.946
CYP2c9-inh 0.198
CYP2c9-sub 0.862
CYP2d6-inh 0.324
CYP2d6-sub 0.252
CYP3a4-inh 0.431
CYP3a4-sub 0.723
Excretion
CL 5.75
T12 0.068
Toxicity
hERG 0.046
Ames 0.031
ROA 0.151
SkinSen 0.072
Carcinogencity 0.172
EI 0.012
Respiratory 0.699
NR-Aromatase 0.792
Antiviral Prediction
Antiviral No
Prediction 0.917507
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.