Chemoinformaics analysis of Neosakuranin (2,4´-Dihydroxy-4-Methoxy-6-Glucosidoxy Chalcone)


Molecular Weight 448.424 nRot 7
Heavy Atom Molecular Weight 424.232 nRig 20
Exact Molecular Weight 448.137 nRing 3
Solubility: LogS -2.917 nHRing 1
Solubility: LogP 0.945 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 56 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 10 No. of Arom Bond 12
nHA 10 APOL 60.763
nHD 6 BPOL 30.153
QED 0.254
Synth 3.793
Natural Product Likeliness 1.59
NR-PPAR-gamma 0.76
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.598
HIA 0.791
CACO-2 -6.171
MDCK 0.00000891
BBB 0.484
PPB 0.952172
VDSS 0.784
FU 0.0319255
CYP1A2-inh 0.119
CYP1A2-sub 0.06
CYP2c19-inh 0.028
CYP2c19-sub 0.098
CYP2c9-inh 0.007
CYP2c9-sub 0.69
CYP2d6-inh 0.107
CYP2d6-sub 0.465
CYP3a4-inh 0.086
CYP3a4-sub 0.076
CL 9.349
T12 0.574
hERG 0.057
Ames 0.749
ROA 0.236
SkinSen 0.396
Carcinogencity 0.675
EI 0.024
Respiratory 0.144
NR-Aromatase 0.82
Antiviral Yes
Prediction 0.800154