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-CADINOL


Physiochemical Properties
Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 11
Exact Molecular Weight 222.198 nRing 2
Solubility: LogS -4.037 nHRing 0
Solubility: LogP 4.327 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
Medicinal Chemistry Properties
QED 0.669
Synth 4.02
Natural Product Likeliness 3.136
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.368
Distribution
MDCK 0.0000157
BBB 0.674
PPB 0.967185
VDSS 2.281
Metabolism
FU 0.0322352
CYP1A2-inh 0.228
CYP1A2-sub 0.541
CYP2c19-inh 0.15
CYP2c19-sub 0.928
CYP2c9-inh 0.343
CYP2c9-sub 0.52
CYP2d6-inh 0.009
CYP2d6-sub 0.232
CYP3a4-inh 0.124
CYP3a4-sub 0.58
Excretion
CL 14.246
T12 0.118
Toxicity
hERG 0.026
Ames 0.015
ROA 0.16
SkinSen 0.057
Carcinogencity 0.058
EI 0.061
Respiratory 0.169
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.870103
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.