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 Laurotetanine


Physiochemical Properties
Molecular Weight 327.38 nRot 3
Heavy Atom Molecular Weight 306.212 nRig 20
Exact Molecular Weight 327.147 nRing 4
Solubility: LogS -1.602 nHRing 1
Solubility: LogP 2.046 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 45 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 50.0407
nHD 2 BPOL 26.8453
Medicinal Chemistry Properties
QED 0.908
Synth 3.109
Natural Product Likeliness 1.783
NR-PPAR-gamma 0.047
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0.751
HIA 0.005
CACO-2 -5.051
Distribution
MDCK 0.0000106
BBB 0.877
PPB 0.708875
VDSS 1.848
Metabolism
FU 0.193843
CYP1A2-inh 0.331
CYP1A2-sub 0.943
CYP2c19-inh 0.057
CYP2c19-sub 0.862
CYP2c9-inh 0.007
CYP2c9-sub 0.62
CYP2d6-inh 0.255
CYP2d6-sub 0.924
CYP3a4-inh 0.055
CYP3a4-sub 0.909
Excretion
CL 4.688
T12 0.547
Toxicity
hERG 0.723
Ames 0.324
ROA 0.664
SkinSen 0.413
Carcinogencity 0.03
EI 0.009
Respiratory 0.906
NR-Aromatase 0.727
Antiviral Prediction
Antiviral Yes
Prediction 0.792671
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.