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 maritimin


Physiochemical Properties
Molecular Weight 448.38 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 24
Exact Molecular Weight 448.101 nRing 4
Solubility: LogS -2.88 nHRing 2
Solubility: LogP -0.148 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 57.2279
nHD 7 BPOL 26.1401
Medicinal Chemistry Properties
QED 0.238
Synth 4.019
Natural Product Likeliness 1.591
NR-PPAR-gamma 0.42
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.071
Pgp-sub 0.429
HIA 0.427
CACO-2 -6.315
Distribution
MDCK 0.0000154
BBB 0.057
PPB 0.98414
VDSS 0.485
Metabolism
FU 0.0387148
CYP1A2-inh 0.196
CYP1A2-sub 0.024
CYP2c19-inh 0.024
CYP2c19-sub 0.055
CYP2c9-inh 0.056
CYP2c9-sub 0.081
CYP2d6-inh 0.049
CYP2d6-sub 0.156
CYP3a4-inh 0.06
CYP3a4-sub 0.044
Excretion
CL 3.436
T12 0.889
Toxicity
hERG 0.026
Ames 0.793
ROA 0.621
SkinSen 0.92
Carcinogencity 0.682
EI 0.235
Respiratory 0.025
NR-Aromatase 0.678
Antiviral Prediction
Antiviral Yes
Prediction 0.925714
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.