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 BETA-LAPACHONE


Physiochemical Properties
Molecular Weight 242.274 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 18
Exact Molecular Weight 242.094 nRing 3
Solubility: LogS -4.97 nHRing 1
Solubility: LogP 3.245 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 32 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 18 No. of Aromatic Carbocycles 1
nHetero 3 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 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 3 APOL 36.7911
nHD 0 BPOL 17.5169
Medicinal Chemistry Properties
QED 0.657
Synth 2.624
Natural Product Likeliness 1.516
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.125
Pgp-sub 0
HIA 0.002
CACO-2 -4.501
Distribution
MDCK 0.000022
BBB 0.02
PPB 0.988217
VDSS 0.676
Metabolism
FU 0.00820048
CYP1A2-inh 0.989
CYP1A2-sub 0.677
CYP2c19-inh 0.962
CYP2c19-sub 0.086
CYP2c9-inh 0.909
CYP2c9-sub 0.77
CYP2d6-inh 0.923
CYP2d6-sub 0.06
CYP3a4-inh 0.606
CYP3a4-sub 0.142
Excretion
CL 4.81
T12 0.084
Toxicity
hERG 0.018
Ames 0.56
ROA 0.804
SkinSen 0.12
Carcinogencity 0.731
EI 0.152
Respiratory 0.219
NR-Aromatase 0.315
Antiviral Prediction
Antiviral No
Prediction 0.629539
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.