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Chemoinformaics analysis of Beaumontoside


Physiochemical Properties
Molecular Weight 518.691 nRot 4
Heavy Atom Molecular Weight 472.323 nRig 31
Exact Molecular Weight 518.324 nRing 6
Solubility: LogS -4.806 nHRing 2
Solubility: LogP 4.54 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 83 No. of Aliphatic Hetero Cycles 2
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 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 86.3865
nHD 2 BPOL 53.9595
Medicinal Chemistry Properties
QED 0.476
Synth 5.18
Natural Product Likeliness 2.602
NR-PPAR-gamma 0.942
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.602
Pgp-sub 0.985
HIA 0.011
CACO-2 -4.957
Distribution
MDCK 0.0000265
BBB 0.118
PPB 0.967731
VDSS 1.26
Metabolism
FU 0.0364496
CYP1A2-inh 0.014
CYP1A2-sub 0.923
CYP2c19-inh 0.019
CYP2c19-sub 0.682
CYP2c9-inh 0.177
CYP2c9-sub 0.079
CYP2d6-inh 0.021
CYP2d6-sub 0.399
CYP3a4-inh 0.549
CYP3a4-sub 0.489
Excretion
CL 13.564
T12 0.074
Toxicity
hERG 0.724
Ames 0.039
ROA 0.893
SkinSen 0.939
Carcinogencity 0.476
EI 0.015
Respiratory 0.967
NR-Aromatase 0.73
Antiviral Prediction
Antiviral Yes
Prediction 0.646025
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