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

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Chemoinformaics analysis of  Medicoside-L


Physiochemical Properties
Molecular Weight 1297.4 nRot 15
Heavy Atom Molecular Weight 1200.63 nRig 58
Exact Molecular Weight 1296.6 nRing 10
Solubility: LogS -0.732 nHRing 5
Solubility: LogP -2.198 No. of Aliphatic Rings 10
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 186 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 90 No. of Aromatic Carbocycles 0
nHetero 30 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 96 No. of Saturated Hetero Cycles 5
No. of Carbon atom 60 No. of Saturated Rings 9
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 30 No. of Arom Bond 0
nHA 29 APOL 188.272
nHD 18 BPOL 115.404
Medicinal Chemistry Properties
QED 0.041
Synth 7.434
Natural Product Likeliness 1.842
NR-PPAR-gamma 0.798
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.465
Pgp-sub 0.171
HIA 1
CACO-2 -6.598
Distribution
MDCK 0.00207295
BBB 0.221
PPB 0.380021
VDSS -0.354
Metabolism
FU 0.199942
CYP1A2-inh 0
CYP1A2-sub 0.015
CYP2c19-inh 0
CYP2c19-sub 0.05
CYP2c9-inh 0
CYP2c9-sub 0.032
CYP2d6-inh 0
CYP2d6-sub 0.038
CYP3a4-inh 0.006
CYP3a4-sub 0
Excretion
CL -0.2
T12 0.023
Toxicity
hERG 0.001
Ames 0.046
ROA 0.495
SkinSen 0
Carcinogencity 0.02
EI 0
Respiratory 0.002
NR-Aromatase 0.774
Antiviral Prediction
Antiviral Yes
Prediction 0.816576
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