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 APIOSYLSKIMMIN


Physiochemical Properties
Molecular Weight 456.4 nRot 6
Heavy Atom Molecular Weight 432.208 nRig 23
Exact Molecular Weight 456.127 nRing 4
Solubility: LogS -1.26 nHRing 3
Solubility: LogP -1.39 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 12 No. of Arom Bond 11
nHA 12 APOL 59.027
nHD 6 BPOL 33.625
Medicinal Chemistry Properties
QED 0.25
Synth 4.453
Natural Product Likeliness 2.133
NR-PPAR-gamma 0.134
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.944
HIA 0.942
CACO-2 -6.051
Distribution
MDCK 0.000106743
BBB 0.409
PPB 0.449062
VDSS 0.393
Metabolism
FU 0.363047
CYP1A2-inh 0.012
CYP1A2-sub 0.101
CYP2c19-inh 0.012
CYP2c19-sub 0.063
CYP2c9-inh 0.001
CYP2c9-sub 0.085
CYP2d6-inh 0.008
CYP2d6-sub 0.168
CYP3a4-inh 0.015
CYP3a4-sub 0.029
Excretion
CL 1.435
T12 0.367
Toxicity
hERG 0.128
Ames 0.212
ROA 0.189
SkinSen 0.025
Carcinogencity 0.908
EI 0.009
Respiratory 0.006
NR-Aromatase 0.882
Antiviral Prediction
Antiviral Yes
Prediction 0.646978
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.