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

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Chemoinformaics analysis of EICOSYL-FERULATE


Physiochemical Properties
Molecular Weight 474.726 nRot 22
Heavy Atom Molecular Weight 424.326 nRig 8
Exact Molecular Weight 474.371 nRing 1
Solubility: LogS -7.011 nHRing 0
Solubility: LogP 10.178 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 34 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 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 86.6477
nHD 1 BPOL 54.5004
Medicinal Chemistry Properties
QED 0.103
Synth 2.3
Natural Product Likeliness 0.447
NR-PPAR-gamma 0.843
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.471
Pgp-sub 0.362
HIA 0.003
CACO-2 -5.189
Distribution
MDCK 0.0000133
BBB 0.013
PPB 0.999828
VDSS 5.819
Metabolism
FU 0.00845315
CYP1A2-inh 0.101
CYP1A2-sub 0.173
CYP2c19-inh 0.288
CYP2c19-sub 0.061
CYP2c9-inh 0.074
CYP2c9-sub 0.985
CYP2d6-inh 0.451
CYP2d6-sub 0.394
CYP3a4-inh 0.267
CYP3a4-sub 0.06
Excretion
CL 5.285
T12 0.167
Toxicity
hERG 0.938
Ames 0.012
ROA 0.023
SkinSen 0.984
Carcinogencity 0.044
EI 0.902
Respiratory 0.79
NR-Aromatase 0.355
Antiviral Prediction
Antiviral No
Prediction 0.580832
OSADHI

A database of all the medicinal plants having PAN India presence.
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