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 I-HEXANOIC-ACID


Physiochemical Properties
Molecular Weight 316.441 nRot 4
Heavy Atom Molecular Weight 288.217 nRig 18
Exact Molecular Weight 316.204 nRing 3
Solubility: LogS -4.721 nHRing 1
Solubility: LogP 4.15 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 51 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 2 APOL 54.4762
nHD 1 BPOL 30.6938
Medicinal Chemistry Properties
QED 0.788
Synth 4.051
Natural Product Likeliness 2.749
NR-PPAR-gamma 0.775
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0
HIA 0.005
CACO-2 -5.148
Distribution
MDCK 0.0000192
BBB 0.164
PPB 0.964776
VDSS 1.312
Metabolism
FU 0.014815
CYP1A2-inh 0.057
CYP1A2-sub 0.422
CYP2c19-inh 0.042
CYP2c19-sub 0.688
CYP2c9-inh 0.381
CYP2c9-sub 0.388
CYP2d6-inh 0.016
CYP2d6-sub 0.541
CYP3a4-inh 0.139
CYP3a4-sub 0.2
Excretion
CL 1.69
T12 0.247
Toxicity
hERG 0.009
Ames 0.011
ROA 0.887
SkinSen 0.066
Carcinogencity 0.822
EI 0.116
Respiratory 0.965
NR-Aromatase 0.029
Antiviral Prediction
Antiviral No
Prediction 0.732219
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.