Chemoinformaics analysis of Phenylpropane Glycosides Verbascoside


Molecular Weight 624.592 nRot 10
Heavy Atom Molecular Weight 588.304 nRig 26
Exact Molecular Weight 624.205 nRing 4
Solubility: LogS -2.051 nHRing 2
Solubility: LogP -0.328 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 80 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 2
No. of Carbon atom 29 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 15 No. of Arom Bond 12
nHA 15 APOL 84.4645
nHD 9 BPOL 45.6635
QED 0.087
Synth 4.727
Natural Product Likeliness 1.817
NR-PPAR-gamma 0.955
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.898
HIA 0.993
CACO-2 -6.449
MDCK 0.0000637
BBB 0.336
PPB 0.933414
VDSS 0.373
FU 0.135483
CYP1A2-inh 0.009
CYP1A2-sub 0.019
CYP2c19-inh 0.026
CYP2c19-sub 0.056
CYP2c9-inh 0.005
CYP2c9-sub 0.373
CYP2d6-inh 0.008
CYP2d6-sub 0.185
CYP3a4-inh 0.027
CYP3a4-sub 0.023
CL 1.702
T12 0.778
hERG 0.018
Ames 0.389
ROA 0.094
SkinSen 0.687
Carcinogencity 0.077
EI 0.006
Respiratory 0.015
NR-Aromatase 0.895
Antiviral Yes
Prediction 0.863446