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 arctinone acetate


Physiochemical Properties
Molecular Weight 304.392 nRot 4
Heavy Atom Molecular Weight 292.296 nRig 13
Exact Molecular Weight 304.023 nRing 2
Solubility: LogS -4.553 nHRing 2
Solubility: LogP 4.024 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 10
nHA 5 APOL 41.2575
nHD 0 BPOL 20.4305
Medicinal Chemistry Properties
QED 0.492
Synth 2.768
Natural Product Likeliness 0.751
NR-PPAR-gamma 0.966
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.2
Pgp-sub 0
HIA 0.014
CACO-2 -4.324
Distribution
MDCK 0.0000141
BBB 0.006
PPB 1.00282
VDSS 1.245
Metabolism
FU 0.0188536
CYP1A2-inh 0.988
CYP1A2-sub 0.294
CYP2c19-inh 0.944
CYP2c19-sub 0.124
CYP2c9-inh 0.93
CYP2c9-sub 0.226
CYP2d6-inh 0.592
CYP2d6-sub 0.42
CYP3a4-inh 0.875
CYP3a4-sub 0.46
Excretion
CL 1.135
T12 0.022
Toxicity
hERG 0.006
Ames 0.844
ROA 0.07
SkinSen 0.791
Carcinogencity 0.801
EI 0.746
Respiratory 0.194
NR-Aromatase 0.772
Antiviral Prediction
Antiviral Yes
Prediction 0.623168
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.