Chemoinformaics analysis of 3-(3,5-DIHYDROXY-4-METHOXYPHENYL)-7-HYDROXYCHROMEN-4-ONE


Molecular Weight 300.266 nRot 2
Heavy Atom Molecular Weight 288.17 nRig 18
Exact Molecular Weight 300.063 nRing 3
Solubility: LogS -3.627 nHRing 1
Solubility: LogP 2.373 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 39.5335
nHD 3 BPOL 16.3785
QED 0.672
Synth 2.481
Natural Product Likeliness 1.171
NR-PPAR-gamma 0.322
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.973
HIA 0.008
CACO-2 -4.865
MDCK 0.0000104
BBB 0.018
PPB 0.950899
VDSS 0.493
FU 0.0479543
CYP1A2-inh 0.967
CYP1A2-sub 0.789
CYP2c19-inh 0.337
CYP2c19-sub 0.053
CYP2c9-inh 0.52
CYP2c9-sub 0.858
CYP2d6-inh 0.788
CYP2d6-sub 0.609
CYP3a4-inh 0.822
CYP3a4-sub 0.117
CL 7.031
T12 0.905
hERG 0.045
Ames 0.054
ROA 0.339
SkinSen 0.936
Carcinogencity 0.178
EI 0.937
Respiratory 0.208
NR-Aromatase 0.73
Antiviral Yes
Prediction 0.854686