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Chemoinformaics analysis of Bellericoside


Physiochemical Properties
Molecular Weight 666.849 nRot 5
Heavy Atom Molecular Weight 608.385 nRig 33
Exact Molecular Weight 666.398 nRing 6
Solubility: LogS -2.994 nHRing 1
Solubility: LogP 2.061 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 105 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 47 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 1
No. of Carbon atom 36 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 107.616
nHD 8 BPOL 62.526
Medicinal Chemistry Properties
QED 0.156
Synth 5.552
Natural Product Likeliness 3.01
NR-PPAR-gamma 0.414
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.005
HIA 0.864
CACO-2 -5.337
Distribution
MDCK 0.000122905
BBB 0.095
PPB 0.813238
VDSS 0.619
Metabolism
FU 0.176655
CYP1A2-inh 0.001
CYP1A2-sub 0.102
CYP2c19-inh 0.001
CYP2c19-sub 0.632
CYP2c9-inh 0.001
CYP2c9-sub 0.076
CYP2d6-inh 0.001
CYP2d6-sub 0.125
CYP3a4-inh 0.103
CYP3a4-sub 0.082
Excretion
CL 1.553
T12 0.043
Toxicity
hERG 0.006
Ames 0.101
ROA 0.098
SkinSen 0.001
Carcinogencity 0.155
EI 0.005
Respiratory 0.671
NR-Aromatase 0.878
Antiviral Prediction
Antiviral Yes
Prediction 0.810025
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