Chemoinformaics analysis of Rivularin (flavone)


Molecular Weight 344.319 nRot 4
Heavy Atom Molecular Weight 328.191 nRig 18
Exact Molecular Weight 344.09 nRing 3
Solubility: LogS -3.85 nHRing 1
Solubility: LogP 3.072 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 7 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 7 No. of Arom Bond 17
nHA 7 APOL 46.3427
nHD 2 BPOL 23.8633
QED 0.751
Synth 2.509
Natural Product Likeliness 1.328
NR-PPAR-gamma 0.944
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.522
Pgp-sub 0.003
HIA 0.051
CACO-2 -4.857
MDCK 0.0000195
BBB 0.011
PPB 0.851602
VDSS 0.724
FU 0.177226
CYP1A2-inh 0.906
CYP1A2-sub 0.966
CYP2c19-inh 0.344
CYP2c19-sub 0.198
CYP2c9-inh 0.731
CYP2c9-sub 0.88
CYP2d6-inh 0.299
CYP2d6-sub 0.869
CYP3a4-inh 0.535
CYP3a4-sub 0.343
CL 5.178
T12 0.425
hERG 0.098
Ames 0.586
ROA 0.161
SkinSen 0.09
Carcinogencity 0.063
EI 0.471
Respiratory 0.199
NR-Aromatase 0.877
Antiviral Yes
Prediction 0.850383