Chemoinformaics analysis of 3-ACETYL-4-HYDROXY-6-PHENYL-2H-PYRAN-2-ONE


Molecular Weight 230.219 nRot 2
Heavy Atom Molecular Weight 220.139 nRig 14
Exact Molecular Weight 230.058 nRing 2
Solubility: LogS -3.047 nHRing 1
Solubility: LogP 2.394 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 4 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 13 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 31.5859
nHD 1 BPOL 13.5041
QED 0.803
Synth 2.084
Natural Product Likeliness 0.474
NR-PPAR-gamma 0.286
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.162
Pgp-sub 0.083
HIA 0.007
CACO-2 -4.708
MDCK 0.0000178
BBB 0.038
PPB 0.952543
VDSS 0.502
FU 0.0301936
CYP1A2-inh 0.975
CYP1A2-sub 0.177
CYP2c19-inh 0.596
CYP2c19-sub 0.064
CYP2c9-inh 0.581
CYP2c9-sub 0.875
CYP2d6-inh 0.162
CYP2d6-sub 0.433
CYP3a4-inh 0.049
CYP3a4-sub 0.156
CL 1.104
T12 0.399
hERG 0.111
Ames 0.032
ROA 0.2
SkinSen 0.351
Carcinogencity 0.453
EI 0.899
Respiratory 0.757
NR-Aromatase 0.033
Antiviral No
Prediction 0.710596