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

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Chemoinformaics analysis of Corilagin


Physiochemical Properties
Molecular Weight 634.455 nRot 2
Heavy Atom Molecular Weight 612.279 nRig 35
Exact Molecular Weight 634.081 nRing 5
Solubility: LogS -2.568 nHRing 2
Solubility: LogP 0.546 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 67 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 45 No. of Aromatic Carbocycles 3
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 27 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 18 No. of Arom Bond 18
nHA 18 APOL 74.1954
nHD 11 BPOL 31.6186
Medicinal Chemistry Properties
QED 0.098
Synth 5.836
Natural Product Likeliness 1.576
NR-PPAR-gamma 0.639
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.059
Pgp-sub 0.009
HIA 0.993
CACO-2 -6.886
Distribution
MDCK 0.00000763
BBB 0.004
PPB 0.892815
VDSS 0.562
Metabolism
FU 0.230835
CYP1A2-inh 0.04
CYP1A2-sub 0.008
CYP2c19-inh 0.009
CYP2c19-sub 0.028
CYP2c9-inh 0.13
CYP2c9-sub 0.032
CYP2d6-inh 0.001
CYP2d6-sub 0.092
CYP3a4-inh 0.015
CYP3a4-sub 0.003
Excretion
CL 8.657
T12 0.97
Toxicity
hERG 0.06
Ames 0.162
ROA 0
SkinSen 0.921
Carcinogencity 0.014
EI 0.89
Respiratory 0.004
NR-Aromatase 0.265
Antiviral Prediction
Antiviral Yes
Prediction 0.750759
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A database of all the medicinal plants having PAN India presence.
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