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 7-O-methylaloesin


Physiochemical Properties
Molecular Weight 408.403 nRot 5
Heavy Atom Molecular Weight 384.211 nRig 19
Exact Molecular Weight 408.142 nRing 3
Solubility: LogS -2.235 nHRing 2
Solubility: LogP 0.021 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 1
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 9 No. of Arom Bond 11
nHA 9 APOL 56.621
nHD 4 BPOL 31.021
Medicinal Chemistry Properties
QED 0.526
Synth 4.066
Natural Product Likeliness 1.928
NR-PPAR-gamma 0.025
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.997
HIA 0.721
CACO-2 -5.614
Distribution
MDCK 0.0000117
BBB 0.15
PPB 0.614872
VDSS 1.107
Metabolism
FU 0.299211
CYP1A2-inh 0.037
CYP1A2-sub 0.492
CYP2c19-inh 0.014
CYP2c19-sub 0.818
CYP2c9-inh 0.005
CYP2c9-sub 0.293
CYP2d6-inh 0.002
CYP2d6-sub 0.227
CYP3a4-inh 0.013
CYP3a4-sub 0.118
Excretion
CL 4.309
T12 0.634
Toxicity
hERG 0.02
Ames 0.543
ROA 0.136
SkinSen 0.18
Carcinogencity 0.021
EI 0.012
Respiratory 0.061
NR-Aromatase 0.812
Antiviral Prediction
Antiviral Yes
Prediction 0.739028
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.