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

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Chemoinformaics analysis of Meliternatin


Physiochemical Properties
Molecular Weight 370.313 nRot 3
Heavy Atom Molecular Weight 356.201 nRig 26
Exact Molecular Weight 370.069 nRing 5
Solubility: LogS -5.056 nHRing 3
Solubility: LogP 3.329 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 47.4811
nHD 0 BPOL 27.0649
Medicinal Chemistry Properties
QED 0.696
Synth 2.678
Natural Product Likeliness 1.144
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.998
Pgp-sub 0
HIA 0.002
CACO-2 -4.669
Distribution
MDCK 0.0000535
BBB 0.049
PPB 0.881656
VDSS 0.822
Metabolism
FU 0.0828326
CYP1A2-inh 0.929
CYP1A2-sub 0.434
CYP2c19-inh 0.974
CYP2c19-sub 0.166
CYP2c9-inh 0.887
CYP2c9-sub 0.938
CYP2d6-inh 0.785
CYP2d6-sub 0.912
CYP3a4-inh 0.944
CYP3a4-sub 0.151
Excretion
CL 9.744
T12 0.2
Toxicity
hERG 0.049
Ames 0.543
ROA 0.036
SkinSen 0.115
Carcinogencity 0.956
EI 0.333
Respiratory 0.272
NR-Aromatase 0.493
Antiviral Prediction
Antiviral Yes
Prediction 0.609076
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A database of all the medicinal plants having PAN India presence.
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