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 Amarasterone A


Physiochemical Properties
Molecular Weight 719.693 nRot 5
Heavy Atom Molecular Weight 678.365 nRig 36
Exact Molecular Weight 719.243 nRing 5
Solubility: LogS -3.026 nHRing 3
Solubility: LogP 1.044 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 92 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 51 No. of Aromatic Carbocycles 0
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 4 No. Saturated Carbocycles 2
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 3
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 16 No. of Arom Bond 6
nHA 17 APOL 98.0505
nHD 2 BPOL 60.4995
Medicinal Chemistry Properties
QED 0.303
Synth 7.499
Natural Product Likeliness 2.205
NR-PPAR-gamma 0.358
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.715
HIA 0.905
CACO-2 -5.35
Distribution
MDCK 0.000159671
BBB 0.071
PPB 0.286408
VDSS 0.581
Metabolism
FU 0.499266
CYP1A2-inh 0.004
CYP1A2-sub 0.033
CYP2c19-inh 0.011
CYP2c19-sub 0.066
CYP2c9-inh 0.004
CYP2c9-sub 0.014
CYP2d6-inh 0.163
CYP2d6-sub 0.039
CYP3a4-inh 0.336
CYP3a4-sub 0.35
Excretion
CL 2.799
T12 0.008
Toxicity
hERG 0.003
Ames 0.038
ROA 0.999
SkinSen 0.013
Carcinogencity 0.107
EI 0.012
Respiratory 0.062
NR-Aromatase 0.13
Antiviral Prediction
Antiviral Yes
Prediction 0.856635
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.