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 Carissanol


Physiochemical Properties
Molecular Weight 376.405 nRot 6
Heavy Atom Molecular Weight 352.213 nRig 17
Exact Molecular Weight 376.152 nRing 3
Solubility: LogS -2.822 nHRing 1
Solubility: LogP 1.686 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 0
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 12
No. of Oxygen atom 7 No. of Arom Bond 12
nHA 7 APOL 55.017
nHD 4 BPOL 29.285
Medicinal Chemistry Properties
QED 0.606
Synth 3.709
Natural Product Likeliness 1.152
NR-PPAR-gamma 0.683
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.007
Pgp-sub 0.392
HIA 0.064
CACO-2 -4.806
Distribution
MDCK 0.0000062
BBB 0.11
PPB 0.965514
VDSS 0.813
Metabolism
FU 0.0417516
CYP1A2-inh 0.079
CYP1A2-sub 0.65
CYP2c19-inh 0.083
CYP2c19-sub 0.7
CYP2c9-inh 0.207
CYP2c9-sub 0.703
CYP2d6-inh 0.484
CYP2d6-sub 0.887
CYP3a4-inh 0.443
CYP3a4-sub 0.461
Excretion
CL 13.367
T12 0.871
Toxicity
hERG 0.06
Ames 0.701
ROA 0.09
SkinSen 0.806
Carcinogencity 0.257
EI 0.049
Respiratory 0.249
NR-Aromatase 0.847
Antiviral Prediction
Antiviral No
Prediction 0.587277
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.