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

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Chemoinformaics analysis of CANTHIUMINE


Physiochemical Properties
Molecular Weight 552.675 nRot 6
Heavy Atom Molecular Weight 516.387 nRig 36
Exact Molecular Weight 552.274 nRing 6
Solubility: LogS -3.975 nHRing 3
Solubility: LogP 3.806 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 77 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 41 No. of Aromatic Carbocycles 3
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 33 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 18
No. of Oxygen atom 4 No. of Arom Bond 18
nHA 5 APOL 86.7225
nHD 2 BPOL 45.0155
Medicinal Chemistry Properties
QED 0.505
Synth 5.435
Natural Product Likeliness 0.846
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.002
HIA 0.51
CACO-2 -4.989
Distribution
MDCK 0.0000105
BBB 0.191
PPB 0.945346
VDSS 1.893
Metabolism
FU 0.0305308
CYP1A2-inh 0.026
CYP1A2-sub 0.12
CYP2c19-inh 0.687
CYP2c19-sub 0.949
CYP2c9-inh 0.873
CYP2c9-sub 0.555
CYP2d6-inh 0.868
CYP2d6-sub 0.899
CYP3a4-inh 0.935
CYP3a4-sub 0.916
Excretion
CL 3.775
T12 0.361
Toxicity
hERG 0.426
Ames 0.856
ROA 0.838
SkinSen 0.03
Carcinogencity 0.578
EI 0.005
Respiratory 0.146
NR-Aromatase 0.039
Antiviral Prediction
Antiviral Yes
Prediction 0.802899
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)
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