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 AC1LB1OW


Physiochemical Properties
Molecular Weight 218.34 nRot 2
Heavy Atom Molecular Weight 196.164 nRig 12
Exact Molecular Weight 218.167 nRing 2
Solubility: LogS -4.316 nHRing 0
Solubility: LogP 4.056 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 40.5214
nHD 0 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.505
Synth 4.192
Natural Product Likeliness 2.198
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.827
Pgp-sub 0
HIA 0.003
CACO-2 -4.575
Distribution
MDCK 0.0000245
BBB 0.191
PPB 0.939039
VDSS 2.964
Metabolism
FU 0.0239623
CYP1A2-inh 0.369
CYP1A2-sub 0.682
CYP2c19-inh 0.555
CYP2c19-sub 0.902
CYP2c9-inh 0.302
CYP2c9-sub 0.888
CYP2d6-inh 0.083
CYP2d6-sub 0.702
CYP3a4-inh 0.136
CYP3a4-sub 0.277
Excretion
CL 5.461
T12 0.249
Toxicity
hERG 0.025
Ames 0.051
ROA 0.026
SkinSen 0.892
Carcinogencity 0.734
EI 0.818
Respiratory 0.756
NR-Aromatase 0.072
Antiviral Prediction
Antiviral Yes
Prediction 0.863764
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.