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

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Chemoinformaics analysis of PHELLOGENIC ACID


Physiochemical Properties
Molecular Weight 370.574 nRot 21
Heavy Atom Molecular Weight 328.238 nRig 2
Exact Molecular Weight 370.308 nRing 0
Solubility: LogS -3.624 nHRing 0
Solubility: LogP 7.647 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 42 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 2 APOL 67.9533
nHD 2 BPOL 43.8707
Medicinal Chemistry Properties
QED 0.214
Synth 1.481
Natural Product Likeliness 0.216
NR-PPAR-gamma 0.982
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.019
CACO-2 -5.416
Distribution
MDCK 0.0000293
BBB 0.002
PPB 0.989296
VDSS 0.661
Metabolism
FU 0.00438518
CYP1A2-inh 0.091
CYP1A2-sub 0.141
CYP2c19-inh 0.039
CYP2c19-sub 0.062
CYP2c9-inh 0.099
CYP2c9-sub 0.997
CYP2d6-inh 0.005
CYP2d6-sub 0.035
CYP3a4-inh 0.005
CYP3a4-sub 0.004
Excretion
CL 1.669
T12 0.682
Toxicity
hERG 0.026
Ames 0.004
ROA 0.008
SkinSen 0.913
Carcinogencity 0.081
EI 0.959
Respiratory 0.801
NR-Aromatase 0.101
Antiviral Prediction
Antiviral Yes
Prediction 0.534697
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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