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 D-(+)-pinitol


Physiochemical Properties
Molecular Weight 194.183 nRot 1
Heavy Atom Molecular Weight 180.071 nRig 6
Exact Molecular Weight 194.079 nRing 1
Solubility: LogS -0.106 nHRing 0
Solubility: LogP -2.072 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 25.8371
nHD 5 BPOL 15.7809
Medicinal Chemistry Properties
QED 0.301
Synth 3.645
Natural Product Likeliness 1.562
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.265
HIA 0.911
CACO-2 -5.317
Distribution
MDCK 0.000268924
BBB 0.34
PPB 0.13572
VDSS 0.394
Metabolism
FU 0.789101
CYP1A2-inh 0.016
CYP1A2-sub 0.081
CYP2c19-inh 0.014
CYP2c19-sub 0.231
CYP2c9-inh 0
CYP2c9-sub 0.224
CYP2d6-inh 0.006
CYP2d6-sub 0.132
CYP3a4-inh 0.004
CYP3a4-sub 0.01
Excretion
CL 1.49
T12 0.769
Toxicity
hERG 0.079
Ames 0.071
ROA 0.077
SkinSen 0.074
Carcinogencity 0.018
EI 0.211
Respiratory 0.063
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.891654
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.