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

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Chemoinformaics analysis of Ergothioneine


Physiochemical Properties
Molecular Weight 229.305 nRot 4
Heavy Atom Molecular Weight 214.185 nRig 1
Exact Molecular Weight 229.089 nRing 1
Solubility: LogS 0.691 nHRing 1
Solubility: LogP 0.113 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 5
No. of Oxygen atom 2 No. of Arom Bond 5
nHA 3 APOL 32.8359
nHD 2 BPOL 21.4341
Medicinal Chemistry Properties
QED 0.383
Synth 1.736
Natural Product Likeliness 0.536
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.011
HIA 0.005
CACO-2 -4.297
Distribution
MDCK 0.000138485
BBB 0.99
PPB 0.126858
VDSS 0.726
Metabolism
FU 0.850758
CYP1A2-inh 0.433
CYP1A2-sub 0.419
CYP2c19-inh 0.065
CYP2c19-sub 0.827
CYP2c9-inh 0.007
CYP2c9-sub 0.221
CYP2d6-inh 0.022
CYP2d6-sub 0.431
CYP3a4-inh 0.007
CYP3a4-sub 0.314
Excretion
CL 6.788
T12 0.808
Toxicity
hERG 0.008
Ames 0.04
ROA 0.071
SkinSen 0.351
Carcinogencity 0.082
EI 0.989
Respiratory 0.037
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.941113
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A database of all the medicinal plants having PAN India presence.
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