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 Azedarachin-C


Physiochemical Properties
Molecular Weight 586.678 nRot 4
Heavy Atom Molecular Weight 544.342 nRig 34
Exact Molecular Weight 586.278 nRing 7
Solubility: LogS -4.54 nHRing 3
Solubility: LogP 2.38 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 84 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 4
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 10 No. of Arom Bond 5
nHA 10 APOL 89.4653
nHD 2 BPOL 53.4187
Medicinal Chemistry Properties
QED 0.399
Synth 6.989
Natural Product Likeliness 3.404
NR-PPAR-gamma 0.953
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.984
Pgp-sub 0.988
HIA 0.062
CACO-2 -5.313
Distribution
MDCK 0.000046
BBB 0.809
PPB 0.527197
VDSS 1.539
Metabolism
FU 0.458964
CYP1A2-inh 0.002
CYP1A2-sub 0.094
CYP2c19-inh 0.004
CYP2c19-sub 0.447
CYP2c9-inh 0.045
CYP2c9-sub 0.038
CYP2d6-inh 0.008
CYP2d6-sub 0.178
CYP3a4-inh 0.326
CYP3a4-sub 0.51
Excretion
CL 7.422
T12 0.038
Toxicity
hERG 0.055
Ames 0.045
ROA 0.964
SkinSen 0.025
Carcinogencity 0.145
EI 0.04
Respiratory 0.981
NR-Aromatase 0.757
Antiviral Prediction
Antiviral Yes
Prediction 0.809933
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.