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

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Chemoinformaics analysis of INDOSPICINE


Physiochemical Properties
Molecular Weight 173.216 nRot 6
Heavy Atom Molecular Weight 158.096 nRig 2
Exact Molecular Weight 173.116 nRing 0
Solubility: LogS -1.477 nHRing 0
Solubility: LogP -3.515 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 3 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 26.5959
nHD 4 BPOL 14.7761
Medicinal Chemistry Properties
QED 0.255
Synth 2.789
Natural Product Likeliness 1.273
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.003
Pgp-sub 0.903
HIA 0.292
CACO-2 -6.313
Distribution
MDCK 0.00467533
BBB 0.361
PPB 0.0696057
VDSS 0.676
Metabolism
FU 0.929995
CYP1A2-inh 0.009
CYP1A2-sub 0.04
CYP2c19-inh 0.028
CYP2c19-sub 0.053
CYP2c9-inh 0.013
CYP2c9-sub 0.064
CYP2d6-inh 0.038
CYP2d6-sub 0.332
CYP3a4-inh 0.008
CYP3a4-sub 0.026
Excretion
CL 4.501
T12 0.439
Toxicity
hERG 0.037
Ames 0.06
ROA 0.063
SkinSen 0.274
Carcinogencity 0.073
EI 0.064
Respiratory 0.34
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.915626
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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