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

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Chemoinformaics analysis of VINCAMEDINE


Physiochemical Properties
Molecular Weight 408.498 nRot 2
Heavy Atom Molecular Weight 380.274 nRig 27
Exact Molecular Weight 408.205 nRing 7
Solubility: LogS -3.643 nHRing 5
Solubility: LogP 2.558 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 58 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 30 No. of Aromatic Carbocycles 1
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 5 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 4
No. of Carbon atom 24 No. of Saturated Rings 5
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 6 APOL 64.1582
nHD 0 BPOL 36.7178
Medicinal Chemistry Properties
QED 0.553
Synth 6.597
Natural Product Likeliness 2.276
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0.442
HIA 0.233
CACO-2 -4.893
Distribution
MDCK 0.0000342
BBB 0.816
PPB 0.617078
VDSS 1.439
Metabolism
FU 0.465239
CYP1A2-inh 0.053
CYP1A2-sub 0.134
CYP2c19-inh 0.328
CYP2c19-sub 0.937
CYP2c9-inh 0.19
CYP2c9-sub 0.225
CYP2d6-inh 0.8
CYP2d6-sub 0.875
CYP3a4-inh 0.77
CYP3a4-sub 0.89
Excretion
CL 6.937
T12 0.039
Toxicity
hERG 0.001
Ames 0.024
ROA 0.954
SkinSen 0.075
Carcinogencity 0.843
EI 0.015
Respiratory 0.969
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.785826
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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