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 Ac1lbm9q


Physiochemical Properties
Molecular Weight 195.309 nRot 6
Heavy Atom Molecular Weight 182.205 nRig 1
Exact Molecular Weight 195.039 nRing 0
Solubility: LogS -2.496 nHRing 0
Solubility: LogP -1.697 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 4 APOL 27.1923
nHD 2 BPOL 15.7997
Medicinal Chemistry Properties
QED 0.492
Synth 3.227
Natural Product Likeliness 1.101
NR-PPAR-gamma 0.304
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.004
HIA 0.018
CACO-2 -5.208
Distribution
MDCK 0.0000207
BBB 0.626
PPB 0.226267
VDSS 0.56
Metabolism
FU 0.680847
CYP1A2-inh 0.028
CYP1A2-sub 0.091
CYP2c19-inh 0.04
CYP2c19-sub 0.083
CYP2c9-inh 0.03
CYP2c9-sub 0.329
CYP2d6-inh 0.04
CYP2d6-sub 0.383
CYP3a4-inh 0.01
CYP3a4-sub 0.061
Excretion
CL 12.791
T12 0.757
Toxicity
hERG 0.029
Ames 0.286
ROA 0.778
SkinSen 0.533
Carcinogencity 0.343
EI 0.161
Respiratory 0.81
NR-Aromatase 0.022
Antiviral Prediction
Antiviral No
Prediction 0.947502
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.