Chemoinformaics analysis of  Des-Rhamnosylverbascoside


Molecular Weight 478.45 nRot 8
Heavy Atom Molecular Weight 452.242 nRig 20
Exact Molecular Weight 478.148 nRing 3
Solubility: LogS -1.672 nHRing 1
Solubility: LogP 1.117 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 1
No. of Carbon atom 23 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 64.5686
nHD 7 BPOL 32.1594
QED 0.155
Synth 3.956
Natural Product Likeliness 1.797
NR-PPAR-gamma 0.729
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.915
HIA 0.938
CACO-2 -6.338
MDCK 0.0000083
BBB 0.04
PPB 0.958914
VDSS 0.52
FU 0.0503445
CYP1A2-inh 0.258
CYP1A2-sub 0.027
CYP2c19-inh 0.119
CYP2c19-sub 0.053
CYP2c9-inh 0.309
CYP2c9-sub 0.344
CYP2d6-inh 0.188
CYP2d6-sub 0.187
CYP3a4-inh 0.09
CYP3a4-sub 0.068
CL 11.282
T12 0.915
hERG 0.076
Ames 0.731
ROA 0.152
SkinSen 0.968
Carcinogencity 0.051
EI 0.214
Respiratory 0.026
NR-Aromatase 0.833
Antiviral Yes
Prediction 0.788845