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

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Chemoinformaics analysis of Meloside L


Physiochemical Properties
Molecular Weight 610.521 nRot 6
Heavy Atom Molecular Weight 580.281 nRig 1
Exact Molecular Weight 610.153 nRing 5
Solubility: LogS -2.085 nHRing 3
Solubility: LogP 2.705 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 2
nHetero 16 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 16 No. of Arom Bond 17
nHA 16 APOL 77.9258
nHD 11 BPOL 37.9082
Medicinal Chemistry Properties
QED 0.404
Synth 2.219
Natural Product Likeliness 0.875
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.014
HIA 0.005
CACO-2 -4.392
Distribution
MDCK 0.0000334
BBB 0.998
PPB 0.313439
VDSS 1.034
Metabolism
FU 0.653837
CYP1A2-inh 0.968
CYP1A2-sub 0.564
CYP2c19-inh 0.554
CYP2c19-sub 0.463
CYP2c9-inh 0.219
CYP2c9-sub 0.513
CYP2d6-inh 0.07
CYP2d6-sub 0.229
CYP3a4-inh 0.041
CYP3a4-sub 0.162
Excretion
CL 6.598
T12 0.76
Toxicity
hERG 0.013
Ames 0.009
ROA 0.026
SkinSen 0.829
Carcinogencity 0.696
EI 0.977
Respiratory 0.22
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.795319
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