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

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Chemoinformaics analysis of Phenols


Physiochemical Properties
Molecular Weight 199.278 nRot 0
Heavy Atom Molecular Weight 190.206 nRig 16
Exact Molecular Weight 199.046 nRing 3
Solubility: LogS -5.205 nHRing 1
Solubility: LogP 4.384 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 0 No. of Arom Bond 12
nHA 2 APOL 30.0411
nHD 1 BPOL 12.0589
Medicinal Chemistry Properties
QED 0.589
Synth 1.945
Natural Product Likeliness -0.706
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.011
Pgp-sub 0.928
HIA 0.005
CACO-2 -4.228
Distribution
MDCK 0.000015
BBB 0.7
PPB 0.961739
VDSS 5.601
Metabolism
FU 0.0200686
CYP1A2-inh 0.979
CYP1A2-sub 0.826
CYP2c19-inh 0.934
CYP2c19-sub 0.666
CYP2c9-inh 0.752
CYP2c9-sub 0.901
CYP2d6-inh 0.383
CYP2d6-sub 0.911
CYP3a4-inh 0.503
CYP3a4-sub 0.291
Excretion
CL 11.544
T12 0.19
Toxicity
hERG 0.025
Ames 0.286
ROA 0.388
SkinSen 0.868
Carcinogencity 0.762
EI 0.946
Respiratory 0.959
NR-Aromatase 0.791
Antiviral Prediction
Antiviral No
Prediction 0.626245
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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