OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of BENZACONINE


Physiochemical Properties
Molecular Weight 603.709 nRot 8
Heavy Atom Molecular Weight 558.349 nRig 31
Exact Molecular Weight 603.304 nRing 7
Solubility: LogS -3.495 nHRing 1
Solubility: LogP 1.331 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 88 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 45 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 11 APOL 92.5657
nHD 4 BPOL 56.4023
Medicinal Chemistry Properties
QED 0.3
Synth 7.244
Natural Product Likeliness 2.946
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.995
Pgp-sub 0.943
HIA 0.989
CACO-2 -5.347
Distribution
MDCK 0.0000845
BBB 0.135
PPB 0.189451
VDSS 1.376
Metabolism
FU 0.543831
CYP1A2-inh 0.002
CYP1A2-sub 0.306
CYP2c19-inh 0.001
CYP2c19-sub 0.694
CYP2c9-inh 0.001
CYP2c9-sub 0.019
CYP2d6-inh 0.015
CYP2d6-sub 0.223
CYP3a4-inh 0.022
CYP3a4-sub 0.206
Excretion
CL 4.491
T12 0.007
Toxicity
hERG 0.223
Ames 0.071
ROA 0.843
SkinSen 0.021
Carcinogencity 0.006
EI 0.002
Respiratory 0.954
NR-Aromatase 0.016
Antiviral Prediction
Antiviral Yes
Prediction 0.859499
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)

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