Chemoinformaics analysis of acacetin 7-O-?-D-glucuronide


Molecular Weight 460.391 nRot 5
Heavy Atom Molecular Weight 440.231 nRig 25
Exact Molecular Weight 460.101 nRing 4
Solubility: LogS -4.097 nHRing 2
Solubility: LogP 1.739 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 11 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 11 No. of Arom Bond 17
nHA 10 APOL 58.8979
nHD 5 BPOL 28.7441
QED 0.357
Synth 3.803
Natural Product Likeliness 1.544
NR-PPAR-gamma 0.959
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.805
HIA 0.755
CACO-2 -6.324
MDCK 0.0000434
BBB 0.062
PPB 0.800613
VDSS 0.556
FU 0.117174
CYP1A2-inh 0.056
CYP1A2-sub 0.07
CYP2c19-inh 0.042
CYP2c19-sub 0.056
CYP2c9-inh 0.015
CYP2c9-sub 0.788
CYP2d6-inh 0.017
CYP2d6-sub 0.246
CYP3a4-inh 0.025
CYP3a4-sub 0.01
CL 0.875
T12 0.502
hERG 0.03
Ames 0.039
ROA 0.046
SkinSen 0.032
Carcinogencity 0.617
EI 0.008
Respiratory 0.064
NR-Aromatase 0.843
Antiviral Yes
Prediction 0.847629