Chemoinformaics analysis of Decaffeoylverbascoside


Molecular Weight 462.448 nRot 7
Heavy Atom Molecular Weight 432.208 nRig 18
Exact Molecular Weight 462.174 nRing 3
Solubility: LogS -0.796 nHRing 2
Solubility: LogP -2.151 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 62 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 63.0278
nHD 8 BPOL 37.0402
QED 0.196
Synth 4.387
Natural Product Likeliness 2.135
NR-PPAR-gamma 0.112
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.672
HIA 0.99
CACO-2 -6.297
MDCK 0.000216463
BBB 0.478
PPB 0.267833
VDSS 0.298
FU 0.646401
CYP1A2-inh 0.003
CYP1A2-sub 0.031
CYP2c19-inh 0.012
CYP2c19-sub 0.095
CYP2c9-inh 0
CYP2c9-sub 0.56
CYP2d6-inh 0.002
CYP2d6-sub 0.165
CYP3a4-inh 0.007
CYP3a4-sub 0.008
CL 1.34
T12 0.62
hERG 0.014
Ames 0.262
ROA 0.092
SkinSen 0.047
Carcinogencity 0.063
EI 0.007
Respiratory 0.018
NR-Aromatase 0.17
Antiviral Yes
Prediction 0.708671