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

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Chemoinformaics analysis of LUCERNIC-ACID


Physiochemical Properties
Molecular Weight 474.594 nRot 4
Heavy Atom Molecular Weight 436.29 nRig 25
Exact Molecular Weight 474.262 nRing 4
Solubility: LogS -3.252 nHRing 0
Solubility: LogP 1.969 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 72 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 6 APOL 76.0421
nHD 3 BPOL 41.5939
Medicinal Chemistry Properties
QED 0.64
Synth 5.075
Natural Product Likeliness 2.6
NR-PPAR-gamma 0.154
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.166
Pgp-sub 0.024
HIA 0.026
CACO-2 -5.451
Distribution
MDCK 0.0000282
BBB 0.805
PPB 0.684645
VDSS 0.412
Metabolism
FU 0.287018
CYP1A2-inh 0.001
CYP1A2-sub 0.414
CYP2c19-inh 0.005
CYP2c19-sub 0.908
CYP2c9-inh 0.011
CYP2c9-sub 0.978
CYP2d6-inh 0.002
CYP2d6-sub 0.19
CYP3a4-inh 0.011
CYP3a4-sub 0.092
Excretion
CL 8.127
T12 0.724
Toxicity
hERG 0.001
Ames 0.012
ROA 0.949
SkinSen 0.02
Carcinogencity 0.053
EI 0.033
Respiratory 0.925
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.75885
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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