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-TOCOPHEROL


Physiochemical Properties
Molecular Weight 430.717 nRot 12
Heavy Atom Molecular Weight 380.317 nRig 11
Exact Molecular Weight 430.381 nRing 2
Solubility: LogS -6.5 nHRing 1
Solubility: LogP 9.624 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 81 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 83.3736
nHD 1 BPOL 51.8964
Medicinal Chemistry Properties
QED 0.359
Synth 3.78
Natural Product Likeliness 1.5
NR-PPAR-gamma 0.04
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.023
Pgp-sub 0
HIA 0.003
CACO-2 -4.776
Distribution
MDCK 0.00000707
BBB 0.813
PPB 1.01236
VDSS 6.837
Metabolism
FU 0.0198812
CYP1A2-inh 0.068
CYP1A2-sub 0.209
CYP2c19-inh 0.185
CYP2c19-sub 0.932
CYP2c9-inh 0.123
CYP2c9-sub 0.959
CYP2d6-inh 0.033
CYP2d6-sub 0.178
CYP3a4-inh 0.212
CYP3a4-sub 0.129
Excretion
CL 8.28
T12 0.022
Toxicity
hERG 0.01
Ames 0.028
ROA 0.066
SkinSen 0.951
Carcinogencity 0.024
EI 0.381
Respiratory 0.285
NR-Aromatase 0.694
Antiviral Prediction
Antiviral No
Prediction 0.534933
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.