Chemoinformaics analysis of 5-METHOXY-1,7-DIPHENYLHEPTAN-3-ONE


Molecular Weight 296.41 nRot 9
Heavy Atom Molecular Weight 272.218 nRig 13
Exact Molecular Weight 296.178 nRing 2
Solubility: LogS -3.354 nHRing 0
Solubility: LogP 3.322 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 22 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 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 2 No. of Arom Bond 12
nHA 2 APOL 51.007
nHD 0 BPOL 26.681
QED 0.692
Synth 2.353
Natural Product Likeliness 1.119
NR-PPAR-gamma 0.856
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.993
Pgp-sub 0.406
HIA 0.003
CACO-2 -4.615
MDCK 0.0000188
BBB 0.807
PPB 0.96185
VDSS 0.751
FU 0.0131438
CYP1A2-inh 0.343
CYP1A2-sub 0.594
CYP2c19-inh 0.7
CYP2c19-sub 0.117
CYP2c9-inh 0.574
CYP2c9-sub 0.091
CYP2d6-inh 0.03
CYP2d6-sub 0.191
CYP3a4-inh 0.097
CYP3a4-sub 0.622
CL 10.759
T12 0.753
hERG 0.5
Ames 0.095
ROA 0.035
SkinSen 0.705
Carcinogencity 0.267
EI 0.765
Respiratory 0.052
NR-Aromatase 0.048
Antiviral No
Prediction 0.637844