Chemoinformaics analysis of 1-(4-Hydroxy-3-Methoxyphenyl)-7-Phenyl-3,5-Heptanedione


Molecular Weight 326.392 nRot 9
Heavy Atom Molecular Weight 304.216 nRig 14
Exact Molecular Weight 326.152 nRing 2
Solubility: LogS -3.055 nHRing 0
Solubility: LogP 2.417 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 46 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 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 51.2774
nHD 1 BPOL 25.5426
QED 0.716
Synth 2.051
Natural Product Likeliness 0.748
NR-PPAR-gamma 0.968
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.997
Pgp-sub 0.864
HIA 0.011
CACO-2 -5.052
MDCK 0.0000227
BBB 0.235
PPB 0.906814
VDSS 0.581
FU 0.0293058
CYP1A2-inh 0.772
CYP1A2-sub 0.882
CYP2c19-inh 0.949
CYP2c19-sub 0.165
CYP2c9-inh 0.897
CYP2c9-sub 0.874
CYP2d6-inh 0.602
CYP2d6-sub 0.886
CYP3a4-inh 0.741
CYP3a4-sub 0.384
CL 12.466
T12 0.949
hERG 0.134
Ames 0.515
ROA 0.057
SkinSen 0.919
Carcinogencity 0.08
EI 0.949
Respiratory 0.62
NR-Aromatase 0.017
Antiviral No
Prediction 0.70484