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

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Chemoinformaics analysis of Monomelittoside


Physiochemical Properties
Molecular Weight 362.331 nRot 4
Heavy Atom Molecular Weight 340.155 nRig 16
Exact Molecular Weight 362.121 nRing 3
Solubility: LogS -1.432 nHRing 2
Solubility: LogP -2.045 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 47 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 47.7394
nHD 7 BPOL 27.2786
Medicinal Chemistry Properties
QED 0.247
Synth 5.071
Natural Product Likeliness 3.044
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.988
HIA 0.876
CACO-2 -5.894
Distribution
MDCK 0.000129172
BBB 0.215
PPB 0.203138
VDSS 0.326
Metabolism
FU 0.612636
CYP1A2-inh 0.01
CYP1A2-sub 0.05
CYP2c19-inh 0.01
CYP2c19-sub 0.065
CYP2c9-inh 0.001
CYP2c9-sub 0.041
CYP2d6-inh 0.001
CYP2d6-sub 0.085
CYP3a4-inh 0.013
CYP3a4-sub 0.018
Excretion
CL 1.15
T12 0.769
Toxicity
hERG 0.059
Ames 0.137
ROA 0.075
SkinSen 0.219
Carcinogencity 0.792
EI 0.071
Respiratory 0.958
NR-Aromatase 0.087
Antiviral Prediction
Antiviral Yes
Prediction 0.677718
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A database of all the medicinal plants having PAN India presence.
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