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 HOLAPHYLLAMINE


Physiochemical Properties
Molecular Weight 315.501 nRot 1
Heavy Atom Molecular Weight 282.237 nRig 21
Exact Molecular Weight 315.256 nRing 4
Solubility: LogS -4.464 nHRing 0
Solubility: LogP 3.989 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 4
Atoms Count 56 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 33 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 2 APOL 58.9762
nHD 1 BPOL 33.4038
Medicinal Chemistry Properties
QED 0.725
Synth 4.207
Natural Product Likeliness 2.459
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0
HIA 0.009
CACO-2 -4.781
Distribution
MDCK 0.0000143
BBB 0.862
PPB 0.930834
VDSS 1.111
Metabolism
FU 0.0503715
CYP1A2-inh 0.123
CYP1A2-sub 0.551
CYP2c19-inh 0.132
CYP2c19-sub 0.879
CYP2c9-inh 0.2
CYP2c9-sub 0.079
CYP2d6-inh 0.735
CYP2d6-sub 0.913
CYP3a4-inh 0.234
CYP3a4-sub 0.326
Excretion
CL 21.288
T12 0.074
Toxicity
hERG 0.036
Ames 0.008
ROA 0.146
SkinSen 0.038
Carcinogencity 0.182
EI 0.008
Respiratory 0.97
NR-Aromatase 0.091
Antiviral Prediction
Antiviral No
Prediction 0.64609
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.