Chemoinformaics analysis of DIOSMETIN-7-O-BETA-D-GLUCURONIDE


Molecular Weight 476.39 nRot 5
Heavy Atom Molecular Weight 456.23 nRig 25
Exact Molecular Weight 476.095 nRing 4
Solubility: LogS -4.058 nHRing 2
Solubility: LogP 1.133 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 12 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 12 No. of Arom Bond 17
nHA 11 APOL 59.6999
nHD 6 BPOL 28.7441
QED 0.292
Synth 3.952
Natural Product Likeliness 1.661
NR-PPAR-gamma 0.952
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.919
HIA 0.841
CACO-2 -6.433
MDCK 0.0000419
BBB 0.04
PPB 0.821593
VDSS 0.583
FU 0.127861
CYP1A2-inh 0.05
CYP1A2-sub 0.074
CYP2c19-inh 0.028
CYP2c19-sub 0.05
CYP2c9-inh 0.01
CYP2c9-sub 0.431
CYP2d6-inh 0.015
CYP2d6-sub 0.177
CYP3a4-inh 0.031
CYP3a4-sub 0.005
CL 1.144
T12 0.788
hERG 0.016
Ames 0.089
ROA 0.032
SkinSen 0.031
Carcinogencity 0.252
EI 0.009
Respiratory 0.083
NR-Aromatase 0.776
Antiviral Yes
Prediction 0.867875