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

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Chemoinformaics analysis of  Spinacoside-B


Physiochemical Properties
Molecular Weight 764.906 nRot 10
Heavy Atom Molecular Weight 704.426 nRig 36
Exact Molecular Weight 764.398 nRing 6
Solubility: LogS -3.723 nHRing 1
Solubility: LogP 3.686 No. of Aliphatic Rings 6
Acid Count 4 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 114 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 54 No. of Aromatic Carbocycles 0
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 1
No. of Carbon atom 40 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 14 No. of Arom Bond 0
nHA 10 APOL 118.036
nHD 6 BPOL 70.6084
Medicinal Chemistry Properties
QED 0.101
Synth 5.685
Natural Product Likeliness 2.562
NR-PPAR-gamma 0.987
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.766
CACO-2 -6.388
Distribution
MDCK 0.0000249
BBB 0.061
PPB 0.954614
VDSS 0.419
Metabolism
FU 0.0579749
CYP1A2-inh 0
CYP1A2-sub 0.106
CYP2c19-inh 0.002
CYP2c19-sub 0.058
CYP2c9-inh 0.014
CYP2c9-sub 0.434
CYP2d6-inh 0.008
CYP2d6-sub 0.055
CYP3a4-inh 0.014
CYP3a4-sub 0.003
Excretion
CL 0.476
T12 0.202
Toxicity
hERG 0
Ames 0.026
ROA 0.153
SkinSen 0.004
Carcinogencity 0.047
EI 0.008
Respiratory 0.522
NR-Aromatase 0.81
Antiviral Prediction
Antiviral Yes
Prediction 0.869876
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