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 ROSMARICINE


Physiochemical Properties
Molecular Weight 345.439 nRot 1
Heavy Atom Molecular Weight 318.223 nRig 20
Exact Molecular Weight 345.194 nRing 4
Solubility: LogS -3.827 nHRing 1
Solubility: LogP 3.618 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 5 APOL 55.7114
nHD 3 BPOL 29.1206
Medicinal Chemistry Properties
QED 0.537
Synth 5.145
Natural Product Likeliness 2.518
NR-PPAR-gamma 0.92
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.035
HIA 0.017
CACO-2 -4.903
Distribution
MDCK 0.0000194
BBB 0.654
PPB 0.956312
VDSS 2.153
Metabolism
FU 0.0465565
CYP1A2-inh 0.051
CYP1A2-sub 0.478
CYP2c19-inh 0.142
CYP2c19-sub 0.716
CYP2c9-inh 0.297
CYP2c9-sub 0.426
CYP2d6-inh 0.495
CYP2d6-sub 0.37
CYP3a4-inh 0.373
CYP3a4-sub 0.499
Excretion
CL 6.827
T12 0.103
Toxicity
hERG 0.021
Ames 0.026
ROA 0.501
SkinSen 0.619
Carcinogencity 0.08
EI 0.064
Respiratory 0.893
NR-Aromatase 0.923
Antiviral Prediction
Antiviral No
Prediction 0.685608
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.