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

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Chemoinformaics analysis of Septicine


Physiochemical Properties
Molecular Weight 395.499 nRot 6
Heavy Atom Molecular Weight 366.267 nRig 22
Exact Molecular Weight 395.21 nRing 4
Solubility: LogS -4.38 nHRing 2
Solubility: LogP 4.199 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 1
No. of Carbon atom 24 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 5 APOL 63.725
nHD 0 BPOL 37.747
Medicinal Chemistry Properties
QED 0.72
Synth 2.811
Natural Product Likeliness 0.358
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.986
Pgp-sub 0.983
HIA 0.003
CACO-2 -4.862
Distribution
MDCK 0.0000545
BBB 0.95
PPB 0.618994
VDSS 1.822
Metabolism
FU 0.109025
CYP1A2-inh 0.469
CYP1A2-sub 0.944
CYP2c19-inh 0.373
CYP2c19-sub 0.921
CYP2c9-inh 0.086
CYP2c9-sub 0.596
CYP2d6-inh 0.865
CYP2d6-sub 0.935
CYP3a4-inh 0.631
CYP3a4-sub 0.923
Excretion
CL 10.52
T12 0.795
Toxicity
hERG 0.655
Ames 0.169
ROA 0.087
SkinSen 0.928
Carcinogencity 0.248
EI 0.007
Respiratory 0.865
NR-Aromatase 0.403
Antiviral Prediction
Antiviral Yes
Prediction 0.537302
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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