Chemoinformaics analysis of 5-Hydroxy-3,6,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one


Molecular Weight 358.346 nRot 5
Heavy Atom Molecular Weight 340.202 nRig 18
Exact Molecular Weight 358.105 nRing 3
Solubility: LogS -4.405 nHRing 1
Solubility: LogP 3.168 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 44 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 2
nHetero 7 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 7 No. of Arom Bond 17
nHA 7 APOL 49.3463
nHD 1 BPOL 27.6057
QED 0.749
Synth 2.273
Natural Product Likeliness 1.024
NR-PPAR-gamma 0.909
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 1
Pgp-sub 0
HIA 0.008
CACO-2 -4.636
MDCK 0.0000345
BBB 0.026
PPB 0.80417
VDSS 0.888
FU 0.199837
CYP1A2-inh 0.605
CYP1A2-sub 0.977
CYP2c19-inh 0.748
CYP2c19-sub 0.688
CYP2c9-inh 0.848
CYP2c9-sub 0.906
CYP2d6-inh 0.113
CYP2d6-sub 0.9
CYP3a4-inh 0.526
CYP3a4-sub 0.502
CL 3.449
T12 0.548
hERG 0.071
Ames 0.524
ROA 0.322
SkinSen 0.211
Carcinogencity 0.057
EI 0.225
Respiratory 0.189
NR-Aromatase 0.885
Antiviral Yes
Prediction 0.922433