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

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Chemoinformaics analysis of SERPENTININE


Physiochemical Properties
Molecular Weight 685.845 nRot 5
Heavy Atom Molecular Weight 640.485 nRig 48
Exact Molecular Weight 685.338 nRing 9
Solubility: LogS -5.204 nHRing 7
Solubility: LogP 6.584 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 5
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 96 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 51 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 3
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 45 No. of Saturated Hetero Cycles 1
No. of Carbon atom 42 No. of Saturated Rings 1
No. of Nitrogen atom 4 No. of Arom Atom 22
No. of Oxygen atom 5 No. of Arom Bond 25
nHA 6 APOL 108.556
nHD 2 BPOL 56.6483
Medicinal Chemistry Properties
QED 0.129
Synth 5.394
Natural Product Likeliness 1.512
NR-PPAR-gamma 0.058
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.985
Pgp-sub 0.996
HIA 0.027
CACO-2 -5.485
Distribution
MDCK 0.000017
BBB 0.967
PPB 0.964861
VDSS 1.203
Metabolism
FU 0.0367257
CYP1A2-inh 0.2
CYP1A2-sub 0.942
CYP2c19-inh 0.254
CYP2c19-sub 0.437
CYP2c9-inh 0.072
CYP2c9-sub 0.058
CYP2d6-inh 0.926
CYP2d6-sub 0.894
CYP3a4-inh 0.403
CYP3a4-sub 0.935
Excretion
CL 4.191
T12 0.053
Toxicity
hERG 0.81
Ames 0.601
ROA 0.98
SkinSen 0.2
Carcinogencity 0.969
EI 0.006
Respiratory 0.986
NR-Aromatase 0.655
Antiviral Prediction
Antiviral Yes
Prediction 0.922056
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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