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 Aculeatiside A


Physiochemical Properties
Molecular Weight 1047.19 nRot 11
Heavy Atom Molecular Weight 964.539 nRig 53
Exact Molecular Weight 1046.53 nRing 10
Solubility: LogS -3.268 nHRing 6
Solubility: LogP 1.802 No. of Aliphatic Rings 10
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 155 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 73 No. of Aromatic Carbocycles 0
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 82 No. of Saturated Hetero Cycles 6
No. of Carbon atom 51 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 22 No. of Arom Bond 0
nHA 22 APOL 157.491
nHD 12 BPOL 99.623
Medicinal Chemistry Properties
QED 0.101
Synth 7.28
Natural Product Likeliness 2.133
NR-PPAR-gamma 0.087
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.998
HIA 0.961
CACO-2 -6.408
Distribution
MDCK 0.000466354
BBB 0.118
PPB 0.51503
VDSS -0.308
Metabolism
FU 0.22477
CYP1A2-inh 0
CYP1A2-sub 0.957
CYP2c19-inh 0.003
CYP2c19-sub 0.274
CYP2c9-inh 0
CYP2c9-sub 0.001
CYP2d6-inh 0.001
CYP2d6-sub 0.031
CYP3a4-inh 0.053
CYP3a4-sub 0.005
Excretion
CL 0.21
T12 0.755
Toxicity
hERG 0.805
Ames 0.095
ROA 0.252
SkinSen 0.934
Carcinogencity 0.212
EI 0.006
Respiratory 0.988
NR-Aromatase 0.689
Antiviral Prediction
Antiviral Yes
Prediction 0.862717
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.