Chemoinformaics analysis of Fisetin tetramethyl ether


Molecular Weight 342.347 nRot 5
Heavy Atom Molecular Weight 324.203 nRig 18
Exact Molecular Weight 342.11 nRing 3
Solubility: LogS -4.875 nHRing 1
Solubility: LogP 3.389 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 48.5443
nHD 0 BPOL 27.6057
QED 0.707
Synth 2.038
Natural Product Likeliness 0.432
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.651
MDCK 0.0000539
BBB 0.126
PPB 0.778132
VDSS 0.854
FU 0.163916
CYP1A2-inh 0.699
CYP1A2-sub 0.973
CYP2c19-inh 0.806
CYP2c19-sub 0.837
CYP2c9-inh 0.711
CYP2c9-sub 0.921
CYP2d6-inh 0.14
CYP2d6-sub 0.941
CYP3a4-inh 0.84
CYP3a4-sub 0.644
CL 5.865
T12 0.483
hERG 0.079
Ames 0.501
ROA 0.114
SkinSen 0.101
Carcinogencity 0.08
EI 0.063
Respiratory 0.106
NR-Aromatase 0.854
Antiviral Yes
Prediction 0.858245