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 alpha-Kosin


Physiochemical Properties
Molecular Weight 460.523 nRot 8
Heavy Atom Molecular Weight 428.267 nRig 14
Exact Molecular Weight 460.21 nRing 2
Solubility: LogS -4.21 nHRing 0
Solubility: LogP 4.885 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 65 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 25 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 8 No. of Arom Bond 12
nHA 8 APOL 69.5034
nHD 4 BPOL 37.3106
Medicinal Chemistry Properties
QED 0.426
Synth 3.189
Natural Product Likeliness 0.894
NR-PPAR-gamma 0.172
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.52
Pgp-sub 0.078
HIA 0.341
CACO-2 -5.236
Distribution
MDCK 0.0000144
BBB 0.003
PPB 0.986211
VDSS 0.311
Metabolism
FU 0.0166393
CYP1A2-inh 0.086
CYP1A2-sub 0.966
CYP2c19-inh 0.074
CYP2c19-sub 0.819
CYP2c9-inh 0.617
CYP2c9-sub 0.73
CYP2d6-inh 0.06
CYP2d6-sub 0.205
CYP3a4-inh 0.189
CYP3a4-sub 0.712
Excretion
CL 3.205
T12 0.146
Toxicity
hERG 0.013
Ames 0.046
ROA 0.075
SkinSen 0.946
Carcinogencity 0.027
EI 0.88
Respiratory 0.072
NR-Aromatase 0.905
Antiviral Prediction
Antiviral Yes
Prediction 0.773438
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.