Chemoinformaics analysis of 3-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXYCHROMEN-4-ONE


Molecular Weight 286.239 nRot 1
Heavy Atom Molecular Weight 276.159 nRig 13
Exact Molecular Weight 286.048 nRing 3
Solubility: LogS -3.784 nHRing 1
Solubility: LogP 3.673 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 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 36.5299
nHD 4 BPOL 12.6361
QED 0.648
Synth 5.416
Natural Product Likeliness 3.353
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.669
MDCK 0.0000305
BBB 0.838
PPB 0.888432
VDSS 1.214
FU 0.131004
CYP1A2-inh 0.087
CYP1A2-sub 0.351
CYP2c19-inh 0.085
CYP2c19-sub 0.893
CYP2c9-inh 0.219
CYP2c9-sub 0.684
CYP2d6-inh 0.018
CYP2d6-sub 0.834
CYP3a4-inh 0.102
CYP3a4-sub 0.232
CL 15.103
T12 0.127
hERG 0.011
Ames 0.007
ROA 0.097
SkinSen 0.245
Carcinogencity 0.025
EI 0.838
Respiratory 0.892
NR-Aromatase 0.01
Antiviral Yes
Prediction 0.749732