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Chemoinformaics analysis of Volubiloside B


Physiochemical Properties
Molecular Weight 807.001 nRot 6
Heavy Atom Molecular Weight 748.537 nRig 6
Exact Molecular Weight 806.425 nRing 11
Solubility: LogS -2.549 nHRing 7
Solubility: LogP 3.449 No. of Aliphatic Rings 8
Acid Count 0 No. of Aromatic Rings 3
Base Count 1 No. of Aliphatic Carbocycles Rings 2
Atoms Count 117 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 59 No. of Aromatic Carbocycles 2
nHetero 12 No. of Aromatic Hetero Cycles 1
nBridge Head 8 No. Saturated Carbocycles 1
No. of Hydrogen atom 58 No. of Saturated Hetero Cycles 5
No. of Carbon atom 47 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 127.98
nHD 0 BPOL 76.31
Medicinal Chemistry Properties
QED 0.585
Synth 2.387
Natural Product Likeliness 0.354
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.005
Pgp-sub 0.021
HIA 0.004
CACO-2 -4.434
Distribution
MDCK 0.0000101
BBB 0.95
PPB 0.549486
VDSS 1.95
Metabolism
FU 0.576748
CYP1A2-inh 0.102
CYP1A2-sub 0.825
CYP2c19-inh 0.034
CYP2c19-sub 0.97
CYP2c9-inh 0.002
CYP2c9-sub 0.089
CYP2d6-inh 0.941
CYP2d6-sub 0.911
CYP3a4-inh 0.009
CYP3a4-sub 0.413
Excretion
CL 8.091
T12 0.41
Toxicity
hERG 0.251
Ames 0.009
ROA 0.744
SkinSen 0.92
Carcinogencity 0.18
EI 0.504
Respiratory 0.952
NR-Aromatase 0.006
Antiviral Prediction
Antiviral Yes
Prediction 0.917786
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