Chemoinformaics analysis of Lucidinprimeveroside


Molecular Weight 564.496 nRot 6
Heavy Atom Molecular Weight 536.272 nRig 29
Exact Molecular Weight 564.148 nRing 5
Solubility: LogS -2.905 nHRing 2
Solubility: LogP 0.409 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 40 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 14 No. of Arom Bond 12
nHA 14 APOL 73.3182
nHD 8 BPOL 36.7698
QED 0.095
Synth 4.824
Natural Product Likeliness 1.724
NR-PPAR-gamma 0.554
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.933
HIA 0.973
CACO-2 -6.558
MDCK 0.00000723
BBB 0.091
PPB 0.903696
VDSS 0.466
FU 0.114806
CYP1A2-inh 0.041
CYP1A2-sub 0.037
CYP2c19-inh 0.016
CYP2c19-sub 0.063
CYP2c9-inh 0.002
CYP2c9-sub 0.058
CYP2d6-inh 0.009
CYP2d6-sub 0.119
CYP3a4-inh 0.004
CYP3a4-sub 0.002
CL 1.036
T12 0.616
hERG 0.136
Ames 0.816
ROA 0.006
SkinSen 0.954
Carcinogencity 0.176
EI 0.457
Respiratory 0.054
NR-Aromatase 0.721
Antiviral Yes
Prediction 0.862411