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 apocynein


Physiochemical Properties
Molecular Weight 166.176 nRot 2
Heavy Atom Molecular Weight 156.096 nRig 7
Exact Molecular Weight 166.063 nRing 1
Solubility: LogS -1.517 nHRing 0
Solubility: LogP 1.244 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 24.1039
nHD 1 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.679
Synth 1.579
Natural Product Likeliness 0.373
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.014
HIA 0.006
CACO-2 -4.501
Distribution
MDCK 0.0000182
BBB 0.506
PPB 0.769235
VDSS 0.774
Metabolism
FU 0.236084
CYP1A2-inh 0.945
CYP1A2-sub 0.934
CYP2c19-inh 0.387
CYP2c19-sub 0.262
CYP2c9-inh 0.158
CYP2c9-sub 0.859
CYP2d6-inh 0.113
CYP2d6-sub 0.826
CYP3a4-inh 0.11
CYP3a4-sub 0.335
Excretion
CL 9.113
T12 0.901
Toxicity
hERG 0.036
Ames 0.117
ROA 0.06
SkinSen 0.187
Carcinogencity 0.401
EI 0.99
Respiratory 0.1
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.872056
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.