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 2-METHYL-1-BUTANOL


Physiochemical Properties
Molecular Weight 88.15 nRot 2
Heavy Atom Molecular Weight 76.054 nRig 0
Exact Molecular Weight 88.0888 nRing 0
Solubility: LogS -0.381 nHRing 0
Solubility: LogP 1.152 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 6 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 17.1535
nHD 1 BPOL 12.0385
Medicinal Chemistry Properties
QED 0.534
Synth 2.697
Natural Product Likeliness 1.287
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.034
HIA 0.004
CACO-2 -4.177
Distribution
MDCK 0.0000328
BBB 0.993
PPB 0.310414
VDSS 1.005
Metabolism
FU 0.711594
CYP1A2-inh 0.359
CYP1A2-sub 0.737
CYP2c19-inh 0.035
CYP2c19-sub 0.727
CYP2c9-inh 0.017
CYP2c9-sub 0.207
CYP2d6-inh 0.012
CYP2d6-sub 0.26
CYP3a4-inh 0.009
CYP3a4-sub 0.23
Excretion
CL 9.58
T12 0.803
Toxicity
hERG 0.018
Ames 0.01
ROA 0.182
SkinSen 0.271
Carcinogencity 0.189
EI 0.99
Respiratory 0.098
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.945833
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.