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

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Chemoinformaics analysis of VINCADIOLINE


Physiochemical Properties
Molecular Weight 826.988 nRot 7
Heavy Atom Molecular Weight 768.524 nRig 48
Exact Molecular Weight 826.415 nRing 9
Solubility: LogS -4.048 nHRing 6
Solubility: LogP 3.581 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 3
Base Count 2 No. of Aliphatic Carbocycles Rings 1
Atoms Count 118 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 60 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 1
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 2
No. of Carbon atom 46 No. of Saturated Rings 3
No. of Nitrogen atom 4 No. of Arom Atom 15
No. of Oxygen atom 10 No. of Arom Bond 16
nHA 13 APOL 127.914
nHD 4 BPOL 73.434
Medicinal Chemistry Properties
QED 0.156
Synth 7.32
Natural Product Likeliness 1.615
NR-PPAR-gamma 0.2
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.997
Pgp-sub 0.971
HIA 0.978
CACO-2 -5.453
Distribution
MDCK 0.0000151
BBB 0.212
PPB 0.843378
VDSS 1.964
Metabolism
FU 0.175846
CYP1A2-inh 0.002
CYP1A2-sub 0.967
CYP2c19-inh 0.02
CYP2c19-sub 0.944
CYP2c9-inh 0.032
CYP2c9-sub 0.226
CYP2d6-inh 0.852
CYP2d6-sub 0.877
CYP3a4-inh 0.876
CYP3a4-sub 0.934
Excretion
CL 1.966
T12 0.001
Toxicity
hERG 0.919
Ames 0.057
ROA 0.995
SkinSen 0.004
Carcinogencity 0.323
EI 0.004
Respiratory 0.967
NR-Aromatase 0.347
Antiviral Prediction
Antiviral Yes
Prediction 0.895586
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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