Chemoinformaics analysis of Naringenin-7-O-glucuronide


Molecular Weight 448.38 nRot 4
Heavy Atom Molecular Weight 428.22 nRig 25
Exact Molecular Weight 448.101 nRing 4
Solubility: LogS -4.255 nHRing 2
Solubility: LogP 0.935 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 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 10 APOL 57.2279
nHD 6 BPOL 27.0081
QED 0.372
Synth 4.069
Natural Product Likeliness 1.951
NR-PPAR-gamma 0.741
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.007
HIA 0.473
CACO-2 -6.597
MDCK 0.0000158
BBB 0.06
PPB 0.941778
VDSS 0.318
FU 0.0589534
CYP1A2-inh 0.045
CYP1A2-sub 0.028
CYP2c19-inh 0.05
CYP2c19-sub 0.055
CYP2c9-inh 0.043
CYP2c9-sub 0.743
CYP2d6-inh 0.048
CYP2d6-sub 0.159
CYP3a4-inh 0.043
CYP3a4-sub 0.027
CL 1.99
T12 0.777
hERG 0.055
Ames 0.1
ROA 0.187
SkinSen 0.114
Carcinogencity 0.573
EI 0.029
Respiratory 0.064
NR-Aromatase 0.023
Antiviral Yes
Prediction 0.745199