Chemoinformaics analysis of 1,7-diphenyl-5-hydroxy-6-hepten-3-one


Molecular Weight 280.367 nRot 7
Heavy Atom Molecular Weight 260.207 nRig 14
Exact Molecular Weight 280.146 nRing 2
Solubility: LogS -3.389 nHRing 0
Solubility: LogP 2.872 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 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 46.6699
nHD 1 BPOL 20.9321
QED 0.84
Synth 2.429
Natural Product Likeliness 0.994
NR-PPAR-gamma 0.91
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.713
Pgp-sub 0.864
HIA 0.067
CACO-2 -4.754
MDCK 0.0000184
BBB 0.717
PPB 0.966164
VDSS 0.992
FU 0.0084393
CYP1A2-inh 0.579
CYP1A2-sub 0.111
CYP2c19-inh 0.773
CYP2c19-sub 0.103
CYP2c9-inh 0.702
CYP2c9-sub 0.421
CYP2d6-inh 0.011
CYP2d6-sub 0.54
CYP3a4-inh 0.038
CYP3a4-sub 0.448
CL 12.031
T12 0.867
hERG 0.176
Ames 0.137
ROA 0.028
SkinSen 0.936
Carcinogencity 0.088
EI 0.692
Respiratory 0.207
NR-Aromatase 0.044
Antiviral No
Prediction 0.625648