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 Dehydrocorydaline


Physiochemical Properties
Molecular Weight 366.437 nRot 4
Heavy Atom Molecular Weight 342.245 nRig 21
Exact Molecular Weight 366.17 nRing 4
Solubility: LogS -5.375 nHRing 2
Solubility: LogP 4.399 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 4 APOL 57.051
nHD 0 BPOL 32.731
Medicinal Chemistry Properties
QED 0.661
Synth 2.744
Natural Product Likeliness 1.132
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.226
Pgp-sub 1
HIA 0.007
CACO-2 -5.34
Distribution
MDCK 0.0000389
BBB 0.874
PPB 0.7977
VDSS 1.06
Metabolism
FU 0.0608721
CYP1A2-inh 0.1
CYP1A2-sub 0.975
CYP2c19-inh 0.024
CYP2c19-sub 0.923
CYP2c9-inh 0.005
CYP2c9-sub 0.81
CYP2d6-inh 0.231
CYP2d6-sub 0.931
CYP3a4-inh 0.034
CYP3a4-sub 0.79
Excretion
CL 8.761
T12 0.47
Toxicity
hERG 0.138
Ames 0.253
ROA 0.221
SkinSen 0.719
Carcinogencity 0.082
EI 0.029
Respiratory 0.512
NR-Aromatase 0.859
Antiviral Prediction
Antiviral Yes
Prediction 0.712649
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.