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

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Chemoinformaics analysis of MELOSIDE-A


Physiochemical Properties
Molecular Weight 594.522 nRot 6
Heavy Atom Molecular Weight 564.282 nRig 30
Exact Molecular Weight 594.158 nRing 5
Solubility: LogS -3.097 nHRing 3
Solubility: LogP -0.724 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 72 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 15 No. of Arom Bond 17
nHA 15 APOL 77.1238
nHD 10 BPOL 37.9082
Medicinal Chemistry Properties
QED 0.147
Synth 4.731
Natural Product Likeliness 1.898
NR-PPAR-gamma 0.943
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.91
HIA 0.991
CACO-2 -6.311
Distribution
MDCK 0.000095
BBB 0.286
PPB 0.792951
VDSS 0.615
Metabolism
FU 0.247697
CYP1A2-inh 0.005
CYP1A2-sub 0.015
CYP2c19-inh 0.006
CYP2c19-sub 0.054
CYP2c9-inh 0
CYP2c9-sub 0.337
CYP2d6-inh 0.001
CYP2d6-sub 0.153
CYP3a4-inh 0.007
CYP3a4-sub 0.004
Excretion
CL 1.18
T12 0.36
Toxicity
hERG 0.04
Ames 0.559
ROA 0.084
SkinSen 0.035
Carcinogencity 0.044
EI 0.005
Respiratory 0.015
NR-Aromatase 0.943
Antiviral Prediction
Antiviral Yes
Prediction 0.845801
OSADHI

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