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

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Chemoinformaics analysis of METHYL FERULATE


Physiochemical Properties
Molecular Weight 208.213 nRot 3
Heavy Atom Molecular Weight 196.117 nRig 8
Exact Molecular Weight 208.074 nRing 1
Solubility: LogS -2.16 nHRing 0
Solubility: LogP 2.269 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 29.5795
nHD 1 BPOL 16.3785
Medicinal Chemistry Properties
QED 0.605
Synth 1.913
Natural Product Likeliness 0.927
NR-PPAR-gamma 0.325
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.009
Pgp-sub 0.037
HIA 0.029
CACO-2 -4.572
Distribution
MDCK 0.0000196
BBB 0.948
PPB 0.905017
VDSS 0.544
Metabolism
FU 0.0891733
CYP1A2-inh 0.971
CYP1A2-sub 0.883
CYP2c19-inh 0.637
CYP2c19-sub 0.728
CYP2c9-inh 0.377
CYP2c9-sub 0.887
CYP2d6-inh 0.063
CYP2d6-sub 0.871
CYP3a4-inh 0.195
CYP3a4-sub 0.379
Excretion
CL 11.438
T12 0.919
Toxicity
hERG 0.049
Ames 0.269
ROA 0.61
SkinSen 0.903
Carcinogencity 0.405
EI 0.275
Respiratory 0.747
NR-Aromatase 0.335
Antiviral Prediction
Antiviral No
Prediction 0.660124
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A database of all the medicinal plants having PAN India presence.
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