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

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Chemoinformaics analysis of Elliptone


Physiochemical Properties
Molecular Weight 352.342 nRot 2
Heavy Atom Molecular Weight 336.214 nRig 26
Exact Molecular Weight 352.095 nRing 5
Solubility: LogS -5.285 nHRing 3
Solubility: LogP 3.723 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 15
No. of Oxygen atom 6 No. of Arom Bond 16
nHA 6 APOL 48.8807
nHD 0 BPOL 25.5993
Medicinal Chemistry Properties
QED 0.702
Synth 3.439
Natural Product Likeliness 1.544
NR-PPAR-gamma 0.023
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.794
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.848
Distribution
MDCK 0.0000682
BBB 0.096
PPB 0.914434
VDSS 0.665
Metabolism
FU 0.0981794
CYP1A2-inh 0.542
CYP1A2-sub 0.929
CYP2c19-inh 0.951
CYP2c19-sub 0.739
CYP2c9-inh 0.884
CYP2c9-sub 0.896
CYP2d6-inh 0.732
CYP2d6-sub 0.895
CYP3a4-inh 0.921
CYP3a4-sub 0.448
Excretion
CL 10.826
T12 0.127
Toxicity
hERG 0.127
Ames 0.25
ROA 0.69
SkinSen 0.2
Carcinogencity 0.402
EI 0.146
Respiratory 0.403
NR-Aromatase 0.749
Antiviral Prediction
Antiviral Yes
Prediction 0.763421
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A database of all the medicinal plants having PAN India presence.
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