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 Casticin


Physiochemical Properties
Molecular Weight 374.345 nRot 5
Heavy Atom Molecular Weight 356.201 nRig 18
Exact Molecular Weight 374.1 nRing 3
Solubility: LogS -4.077 nHRing 1
Solubility: LogP 2.772 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 50.1483
nHD 2 BPOL 27.6057
Medicinal Chemistry Properties
QED 0.702
Synth 2.465
Natural Product Likeliness 1.265
NR-PPAR-gamma 0.93
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0.001
HIA 0.015
CACO-2 -4.813
Distribution
MDCK 0.0000249
BBB 0.006
PPB 0.844143
VDSS 0.823
Metabolism
FU 0.218095
CYP1A2-inh 0.583
CYP1A2-sub 0.979
CYP2c19-inh 0.313
CYP2c19-sub 0.381
CYP2c9-inh 0.727
CYP2c9-sub 0.824
CYP2d6-inh 0.106
CYP2d6-sub 0.809
CYP3a4-inh 0.487
CYP3a4-sub 0.427
Excretion
CL 4.28
T12 0.808
Toxicity
hERG 0.089
Ames 0.402
ROA 0.348
SkinSen 0.261
Carcinogencity 0.032
EI 0.631
Respiratory 0.228
NR-Aromatase 0.879
Antiviral Prediction
Antiviral Yes
Prediction 0.964014
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.