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 7-Dehydroabietanone


Physiochemical Properties
Molecular Weight 284.443 nRot 1
Heavy Atom Molecular Weight 256.219 nRig 17
Exact Molecular Weight 284.214 nRing 3
Solubility: LogS -6.601 nHRing 0
Solubility: LogP 6.062 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 1 APOL 52.8722
nHD 0 BPOL 28.9578
Medicinal Chemistry Properties
QED 0.667
Synth 3.331
Natural Product Likeliness 1.962
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.982
Pgp-sub 0
HIA 0.01
CACO-2 -4.85
Distribution
MDCK 0.0000127
BBB 0.096
PPB 0.967671
VDSS 0.67
Metabolism
FU 0.0446569
CYP1A2-inh 0.269
CYP1A2-sub 0.777
CYP2c19-inh 0.592
CYP2c19-sub 0.911
CYP2c9-inh 0.455
CYP2c9-sub 0.512
CYP2d6-inh 0.53
CYP2d6-sub 0.401
CYP3a4-inh 0.52
CYP3a4-sub 0.54
Excretion
CL 7.005
T12 0.029
Toxicity
hERG 0.026
Ames 0.025
ROA 0.422
SkinSen 0.204
Carcinogencity 0.271
EI 0.891
Respiratory 0.952
NR-Aromatase 0.108
Antiviral Prediction
Antiviral No
Prediction 0.819458
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.