Chemoinformaics analysis of 5,6,7-TRIMETHOXY-2-PHENYLCHROMEN-4-ONE


Molecular Weight 312.321 nRot 4
Heavy Atom Molecular Weight 296.193 nRig 18
Exact Molecular Weight 312.1 nRing 3
Solubility: LogS -4.398 nHRing 1
Solubility: LogP 3.375 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 44.7387
nHD 0 BPOL 23.8633
QED 0.738
Synth 2.102
Natural Product Likeliness 0.848
NR-PPAR-gamma 0.513
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.999
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.61
MDCK 0.0000262
BBB 0.121
PPB 0.848699
VDSS 0.769
FU 0.112583
CYP1A2-inh 0.835
CYP1A2-sub 0.97
CYP2c19-inh 0.923
CYP2c19-sub 0.637
CYP2c9-inh 0.818
CYP2c9-sub 0.908
CYP2d6-inh 0.055
CYP2d6-sub 0.89
CYP3a4-inh 0.652
CYP3a4-sub 0.563
CL 3.746
T12 0.325
hERG 0.23
Ames 0.577
ROA 0.134
SkinSen 0.574
Carcinogencity 0.188
EI 0.426
Respiratory 0.186
NR-Aromatase 0.84
Antiviral Yes
Prediction 0.786653