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 1,2-Propanediol


Physiochemical Properties
Molecular Weight 76.095 nRot 1
Heavy Atom Molecular Weight 68.031 nRig 0
Exact Molecular Weight 76.0524 nRing 0
Solubility: LogS 0.858 nHRing 0
Solubility: LogP -0.869 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 13 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 5 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 3 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 11.9483
nHD 2 BPOL 8.02566
Medicinal Chemistry Properties
QED 0.436
Synth 2.601
Natural Product Likeliness 1.113
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.006
HIA 0.013
CACO-2 -4.657
Distribution
MDCK 0.00414986
BBB 0.238
PPB 0.0752726
VDSS 0.865
Metabolism
FU 0.878749
CYP1A2-inh 0.048
CYP1A2-sub 0.194
CYP2c19-inh 0.02
CYP2c19-sub 0.757
CYP2c9-inh 0.003
CYP2c9-sub 0.296
CYP2d6-inh 0.003
CYP2d6-sub 0.31
CYP3a4-inh 0.006
CYP3a4-sub 0.142
Excretion
CL 5.336
T12 0.792
Toxicity
hERG 0.028
Ames 0.026
ROA 0.018
SkinSen 0.111
Carcinogencity 0.041
EI 0.987
Respiratory 0.015
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.97897
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.