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

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Chemoinformaics analysis of Beesioside II


Physiochemical Properties
Molecular Weight 722.913 nRot 7
Heavy Atom Molecular Weight 660.417 nRig 35
Exact Molecular Weight 722.424 nRing 7
Solubility: LogS -4.567 nHRing 2
Solubility: LogP 3.556 No. of Aliphatic Rings 7
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 113 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 51 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 2
No. of Carbon atom 39 No. of Saturated Rings 7
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 116.095
nHD 5 BPOL 72.6148
Medicinal Chemistry Properties
QED 0.192
Synth 6.581
Natural Product Likeliness 3.067
NR-PPAR-gamma 0.481
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.433
Pgp-sub 0.999
HIA 0.033
CACO-2 -5.503
Distribution
MDCK 0.0000477
BBB 0.028
PPB 0.592065
VDSS 0.561
Metabolism
FU 0.171827
CYP1A2-inh 0.001
CYP1A2-sub 0.228
CYP2c19-inh 0.003
CYP2c19-sub 0.329
CYP2c9-inh 0.009
CYP2c9-sub 0.013
CYP2d6-inh 0.026
CYP2d6-sub 0.067
CYP3a4-inh 0.474
CYP3a4-sub 0.149
Excretion
CL 1.269
T12 0.643
Toxicity
hERG 0.566
Ames 0.089
ROA 0.259
SkinSen 0.534
Carcinogencity 0.043
EI 0.009
Respiratory 0.972
NR-Aromatase 0.767
Antiviral Prediction
Antiviral Yes
Prediction 0.904223
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