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Chemoinformaics analysis of Volubiloside A


Physiochemical Properties
Molecular Weight 792.974 nRot 6
Heavy Atom Molecular Weight 736.526 nRig 17
Exact Molecular Weight 792.41 nRing 11
Solubility: LogS -2.77 nHRing 7
Solubility: LogP 0.389 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 114 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 58 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 8 No. Saturated Carbocycles 1
No. of Hydrogen atom 56 No. of Saturated Hetero Cycles 5
No. of Carbon atom 46 No. of Saturated Rings 6
No. of Nitrogen atom 4 No. of Arom Atom 15
No. of Oxygen atom 8 No. of Arom Bond 16
nHA 11 APOL 124.976
nHD 1 BPOL 73.1636
Medicinal Chemistry Properties
QED 0.615
Synth 2.875
Natural Product Likeliness -0.108
NR-PPAR-gamma 0.027
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.027
HIA 0.014
CACO-2 -5.192
Distribution
MDCK 0.00000716
BBB 0.189
PPB 0.721545
VDSS 1.421
Metabolism
FU 0.339584
CYP1A2-inh 0.094
CYP1A2-sub 0.67
CYP2c19-inh 0.27
CYP2c19-sub 0.048
CYP2c9-inh 0.123
CYP2c9-sub 0.012
CYP2d6-inh 0.158
CYP2d6-sub 0.056
CYP3a4-inh 0.492
CYP3a4-sub 0.494
Excretion
CL 9.702
T12 0.898
Toxicity
hERG 0.087
Ames 0.061
ROA 0.985
SkinSen 0.891
Carcinogencity 0.068
EI 0.331
Respiratory 0.979
NR-Aromatase 0.877
Antiviral Prediction
Antiviral Yes
Prediction 0.923255
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