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 3-Nonanol


Physiochemical Properties
Molecular Weight 144.258 nRot 6
Heavy Atom Molecular Weight 124.098 nRig 0
Exact Molecular Weight 144.151 nRing 0
Solubility: LogS -2.401 nHRing 0
Solubility: LogP 3.31 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 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 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 29.1679
nHD 1 BPOL 20.0641
Medicinal Chemistry Properties
QED 0.568
Synth 2.317
Natural Product Likeliness 1.393
NR-PPAR-gamma 0.077
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.872
HIA 0.005
CACO-2 -4.288
Distribution
MDCK 0.0000261
BBB 0.948
PPB 0.791587
VDSS 1.254
Metabolism
FU 0.239455
CYP1A2-inh 0.672
CYP1A2-sub 0.884
CYP2c19-inh 0.154
CYP2c19-sub 0.678
CYP2c9-inh 0.135
CYP2c9-sub 0.683
CYP2d6-inh 0.01
CYP2d6-sub 0.18
CYP3a4-inh 0.021
CYP3a4-sub 0.145
Excretion
CL 11.574
T12 0.588
Toxicity
hERG 0.032
Ames 0.008
ROA 0.024
SkinSen 0.561
Carcinogencity 0.065
EI 0.99
Respiratory 0.382
NR-Aromatase 0.006
Antiviral Prediction
Antiviral No
Prediction 0.93515
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.