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 CARYOPHYLLENE-OXIDE


Physiochemical Properties
Molecular Weight 234.251 nRot 4
Heavy Atom Molecular Weight 220.139 nRig 9
Exact Molecular Weight 234.089 nRing 1
Solubility: LogS -2.616 nHRing 0
Solubility: LogP 1.874 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 34.2531
nHD 0 BPOL 19.2529
Medicinal Chemistry Properties
QED 0.456
Synth 2.745
Natural Product Likeliness 1.109
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0
HIA 0.009
CACO-2 -4.547
Distribution
MDCK 0.0000293
BBB 0.989
PPB 0.718901
VDSS 0.354
Metabolism
FU 0.406157
CYP1A2-inh 0.239
CYP1A2-sub 0.089
CYP2c19-inh 0.397
CYP2c19-sub 0.414
CYP2c9-inh 0.253
CYP2c9-sub 0.899
CYP2d6-inh 0.009
CYP2d6-sub 0.36
CYP3a4-inh 0.143
CYP3a4-sub 0.352
Excretion
CL 1.229
T12 0.509
Toxicity
hERG 0.012
Ames 0.94
ROA 0.239
SkinSen 0.078
Carcinogencity 0.809
EI 0.255
Respiratory 0.914
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.567497
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.