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 Grahamine


Physiochemical Properties
Molecular Weight 409.479 nRot 3
Heavy Atom Molecular Weight 378.231 nRig 21
Exact Molecular Weight 409.21 nRing 3
Solubility: LogS -2.557 nHRing 3
Solubility: LogP 2.074 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 31 No. of Saturated Hetero Cycles 2
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 8 APOL 62.4546
nHD 1 BPOL 40.6214
Medicinal Chemistry Properties
QED 0.422
Synth 5.289
Natural Product Likeliness 2.365
NR-PPAR-gamma 0.015
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.987
Pgp-sub 0.004
HIA 0.016
CACO-2 -5.101
Distribution
MDCK 0.0000699
BBB 0.62
PPB 0.416314
VDSS 1.142
Metabolism
FU 0.704703
CYP1A2-inh 0.024
CYP1A2-sub 0.105
CYP2c19-inh 0.033
CYP2c19-sub 0.741
CYP2c9-inh 0.013
CYP2c9-sub 0.053
CYP2d6-inh 0.008
CYP2d6-sub 0.21
CYP3a4-inh 0.247
CYP3a4-sub 0.6
Excretion
CL 8.131
T12 0.171
Toxicity
hERG 0.014
Ames 0.014
ROA 0.22
SkinSen 0.072
Carcinogencity 0.936
EI 0.008
Respiratory 0.892
NR-Aromatase 0.186
Antiviral Prediction
Antiviral Yes
Prediction 0.60327
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.