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Chemoinformaics analysis of Bellericagenin B


Physiochemical Properties
Molecular Weight 520.707 nRot 3
Heavy Atom Molecular Weight 472.323 nRig 27
Exact Molecular Weight 520.34 nRing 5
Solubility: LogS -3.418 nHRing 0
Solubility: LogP 2.647 No. of Aliphatic Rings 5
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 85 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 6 APOL 87.7201
nHD 6 BPOL 49.0219
Medicinal Chemistry Properties
QED 0.314
Synth 5.196
Natural Product Likeliness 3.112
NR-PPAR-gamma 0.703
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.003
HIA 0.604
CACO-2 -5.618
Distribution
MDCK 0.000028
BBB 0.581
PPB 0.887526
VDSS 0.517
Metabolism
FU 0.118971
CYP1A2-inh 0.002
CYP1A2-sub 0.121
CYP2c19-inh 0.003
CYP2c19-sub 0.808
CYP2c9-inh 0.014
CYP2c9-sub 0.134
CYP2d6-inh 0.003
CYP2d6-sub 0.137
CYP3a4-inh 0.065
CYP3a4-sub 0.106
Excretion
CL 1.904
T12 0.073
Toxicity
hERG 0.003
Ames 0.035
ROA 0.095
SkinSen 0.002
Carcinogencity 0.091
EI 0.033
Respiratory 0.944
NR-Aromatase 0.911
Antiviral Prediction
Antiviral Yes
Prediction 0.566324
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