Chemoinformaics analysis of 3,7-DIHYDROXY-2-(4-HYDROXYPHENYL)CHROMEN-4-ONE


Molecular Weight 270.24 nRot 1
Heavy Atom Molecular Weight 260.16 nRig 0
Exact Molecular Weight 270.053 nRing 3
Solubility: LogS -6.657 nHRing 1
Solubility: LogP 7.722 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 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 5 No. of Arom Bond 17
nHA 5 APOL 35.7279
nHD 3 BPOL 12.6361
QED 0.315
Synth 1.768
Natural Product Likeliness 0.636
NR-PPAR-gamma 0.397
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.937
HIA 0.004
CACO-2 -4.666
MDCK 0.0000151
BBB 0.064
PPB 0.980315
VDSS 2.015
FU 0.0161342
CYP1A2-inh 0.171
CYP1A2-sub 0.195
CYP2c19-inh 0.309
CYP2c19-sub 0.06
CYP2c9-inh 0.108
CYP2c9-sub 0.956
CYP2d6-inh 0.096
CYP2d6-sub 0.05
CYP3a4-inh 0.201
CYP3a4-sub 0.04
CL 6.227
T12 0.085
hERG 0.289
Ames 0.004
ROA 0.017
SkinSen 0.944
Carcinogencity 0.031
EI 0.974
Respiratory 0.397
NR-Aromatase 0.06
Antiviral Yes
Prediction 0.780927