Chemoinformaics analysis of 5-HYDROXY-7-(4-HYDROXY-3-METHOXYPHENYL)-1-PHENYL-HEPTANONE


Molecular Weight 328.408 nRot 9
Heavy Atom Molecular Weight 304.216 nRig 13
Exact Molecular Weight 328.167 nRing 2
Solubility: LogS -3.638 nHRing 0
Solubility: LogP 2.5 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 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 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 4 No. of Arom Bond 12
nHA 4 APOL 52.611
nHD 2 BPOL 26.681
QED 0.741
Synth 2.486
Natural Product Likeliness 1.147
NR-PPAR-gamma 0.961
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.912
Pgp-sub 0.997
HIA 0.022
CACO-2 -4.682
MDCK 0.0000204
BBB 0.226
PPB 0.953039
VDSS 0.836
FU 0.0169914
CYP1A2-inh 0.714
CYP1A2-sub 0.93
CYP2c19-inh 0.907
CYP2c19-sub 0.459
CYP2c9-inh 0.715
CYP2c9-sub 0.86
CYP2d6-inh 0.699
CYP2d6-sub 0.884
CYP3a4-inh 0.363
CYP3a4-sub 0.561
CL 14.728
T12 0.927
hERG 0.12
Ames 0.178
ROA 0.018
SkinSen 0.595
Carcinogencity 0.074
EI 0.419
Respiratory 0.088
NR-Aromatase 0.05
Antiviral No
Prediction 0.670411