Chemoinformaics analysis of Formomonetin-7- O-glucuronide


Molecular Weight 444.392 nRot 5
Heavy Atom Molecular Weight 424.232 nRig 25
Exact Molecular Weight 444.106 nRing 4
Solubility: LogS -4.206 nHRing 2
Solubility: LogP 1.246 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 10 No. of Arom Bond 17
nHA 9 APOL 58.0959
nHD 4 BPOL 28.7441
QED 0.443
Synth 3.662
Natural Product Likeliness 1.149
NR-PPAR-gamma 0.82
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.117
HIA 0.441
CACO-2 -6.376
MDCK 0.0000595
BBB 0.13
PPB 0.798394
VDSS 0.5
FU 0.0946761
CYP1A2-inh 0.063
CYP1A2-sub 0.058
CYP2c19-inh 0.061
CYP2c19-sub 0.058
CYP2c9-inh 0.011
CYP2c9-sub 0.854
CYP2d6-inh 0.099
CYP2d6-sub 0.493
CYP3a4-inh 0.022
CYP3a4-sub 0.014
CL 0.931
T12 0.431
hERG 0.076
Ames 0.009
ROA 0.38
SkinSen 0.042
Carcinogencity 0.822
EI 0.009
Respiratory 0.031
NR-Aromatase 0.382
Antiviral Yes
Prediction 0.850061