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 (-)-Dregamine


Physiochemical Properties
Molecular Weight 354.45 nRot 2
Heavy Atom Molecular Weight 328.242 nRig 23
Exact Molecular Weight 354.194 nRing 4
Solubility: LogS -4.117 nHRing 2
Solubility: LogP 3.452 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 9
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 4 APOL 57.0126
nHD 1 BPOL 31.8354
Medicinal Chemistry Properties
QED 0.842
Synth 4.586
Natural Product Likeliness 1.331
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.974
Pgp-sub 0.498
HIA 0.003
CACO-2 -4.883
Distribution
MDCK 0.0000174
BBB 0.913
PPB 0.442647
VDSS 1.724
Metabolism
FU 0.590584
CYP1A2-inh 0.773
CYP1A2-sub 0.734
CYP2c19-inh 0.416
CYP2c19-sub 0.923
CYP2c9-inh 0.244
CYP2c9-sub 0.307
CYP2d6-inh 0.857
CYP2d6-sub 0.871
CYP3a4-inh 0.816
CYP3a4-sub 0.879
Excretion
CL 9.852
T12 0.532
Toxicity
hERG 0.525
Ames 0.024
ROA 0.938
SkinSen 0.251
Carcinogencity 0.273
EI 0.036
Respiratory 0.979
NR-Aromatase 0.008
Antiviral Prediction
Antiviral No
Prediction 0.629475
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.