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

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Chemoinformaics analysis of Beesioside I


Physiochemical Properties
Molecular Weight 720.897 nRot 5
Heavy Atom Molecular Weight 660.417 nRig 39
Exact Molecular Weight 720.408 nRing 8
Solubility: LogS -4.8 nHRing 3
Solubility: LogP 3.675 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 111 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 51 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 5
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 3
No. of Carbon atom 39 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 12 No. of Arom Bond 0
nHA 12 APOL 114.762
nHD 4 BPOL 72.3444
Medicinal Chemistry Properties
QED 0.242
Synth 7.595
Natural Product Likeliness 2.966
NR-PPAR-gamma 0.579
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.73
Pgp-sub 0.998
HIA 0.026
CACO-2 -5.421
Distribution
MDCK 0.0000638
BBB 0.057
PPB 0.568094
VDSS 0.579
Metabolism
FU 0.205619
CYP1A2-inh 0.001
CYP1A2-sub 0.878
CYP2c19-inh 0.005
CYP2c19-sub 0.432
CYP2c9-inh 0.023
CYP2c9-sub 0.004
CYP2d6-inh 0.044
CYP2d6-sub 0.071
CYP3a4-inh 0.712
CYP3a4-sub 0.304
Excretion
CL 1.438
T12 0.531
Toxicity
hERG 0.567
Ames 0.152
ROA 0.831
SkinSen 0.261
Carcinogencity 0.213
EI 0.008
Respiratory 0.982
NR-Aromatase 0.803
Antiviral Prediction
Antiviral Yes
Prediction 0.87413
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