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 Spirasine I


Physiochemical Properties
Molecular Weight 355.478 nRot 0
Heavy Atom Molecular Weight 326.246 nRig 29
Exact Molecular Weight 355.215 nRing 8
Solubility: LogS -4.335 nHRing 2
Solubility: LogP 2.137 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 6
Atoms Count 55 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 6 No. Saturated Carbocycles 4
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 2
No. of Carbon atom 22 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 59.583
nHD 1 BPOL 33.407
Medicinal Chemistry Properties
QED 0.679
Synth 7.476
Natural Product Likeliness 2.535
NR-PPAR-gamma 0.025
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.977
HIA 0.008
CACO-2 -5.174
Distribution
MDCK 0.0000359
BBB 0.923
PPB 0.336114
VDSS 2.052
Metabolism
FU 0.588838
CYP1A2-inh 0.023
CYP1A2-sub 0.879
CYP2c19-inh 0.05
CYP2c19-sub 0.885
CYP2c9-inh 0.062
CYP2c9-sub 0.053
CYP2d6-inh 0.011
CYP2d6-sub 0.532
CYP3a4-inh 0.794
CYP3a4-sub 0.554
Excretion
CL 8.642
T12 0.547
Toxicity
hERG 0.04
Ames 0.028
ROA 0.972
SkinSen 0.194
Carcinogencity 0.701
EI 0.012
Respiratory 0.964
NR-Aromatase 0.838
Antiviral Prediction
Antiviral Yes
Prediction 0.714355
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.