Chemoinformaics analysis of 3-(2,4-DIHYDROXYPHENYL)-1-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE


Molecular Weight 256.257 nRot 3
Heavy Atom Molecular Weight 244.161 nRig 14
Exact Molecular Weight 256.074 nRing 2
Solubility: LogS -2.834 nHRing 0
Solubility: LogP 2.626 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 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 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 36.2595
nHD 3 BPOL 12.9065
QED 0.583
Synth 2.1
Natural Product Likeliness 0.548
NR-PPAR-gamma 0.242
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.014
Pgp-sub 0.008
HIA 0.015
CACO-2 -4.767
MDCK 0.0000125
BBB 0.066
PPB 0.988944
VDSS 0.549
FU 0.0116485
CYP1A2-inh 0.951
CYP1A2-sub 0.126
CYP2c19-inh 0.767
CYP2c19-sub 0.054
CYP2c9-inh 0.733
CYP2c9-sub 0.956
CYP2d6-inh 0.741
CYP2d6-sub 0.866
CYP3a4-inh 0.874
CYP3a4-sub 0.187
CL 13.25
T12 0.919
hERG 0.036
Ames 0.703
ROA 0.874
SkinSen 0.949
Carcinogencity 0.654
EI 0.97
Respiratory 0.33
NR-Aromatase 0.826
Antiviral No
Prediction 0.891259